4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide

C90H114N12O7 — CID 123688816

IUPAC4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCCCCCCCCOc1ccc(C(=O)Nc2nc(C)cc(NC(=O)c3ccc(C)cc3)n2)cc1.Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.Cc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C35H48N4O2.C28H34N4O3.C27H32N4O2/c1-23-20-28(37-29(40)24-12-16-26(17-13-24)34(8,9)21-32(2,3)4)38-31(36-23)39-30(41)25-14-18-27(19-15-25)35(10,11)22-33(5,6)7;1-4-5-6-7-8-9-18-35-24-16-14-23(15-17-24)27(34)32-28-29-21(3)19-25(31-28)30-26(33)22-12-10-20(2)11-13-22;1-17-16-22(29-23(32)18-8-12-20(13-9-18)26(2,3)4)30-25(28-17)31-24(33)19-10-14-21(15-11-19)27(5,6)7/h12-20H,21-22H2,1-11H3,(H2,36,37,38,39,40,41);10-17,19H,4-9,18H2,1-3H3,(H2,29,30,31,32,33,34);8-16H,1-7H3,(H2,28,29,30,31,32,33)
InChIKeyYLOWVATXMHGNHA-UHFFFAOYSA-N
MW1475.98 g/mol
LogP20.94
Rot. Bonds24

About 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide

4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 123688816) has the molecular formula C90H114N12O7 and a molecular weight of 1475.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID123688816
Molecular FormulaC90H114N12O7
Molecular Weight1475.98 g/mol
Exact Mass1474.89
IUPAC Name4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCCCCCCCCOc1ccc(C(=O)Nc2nc(C)cc(NC(=O)c3ccc(C)cc3)n2)cc1.Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.Cc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C35H48N4O2.C28H34N4O3.C27H32N4O2/c1-23-20-28(37-29(40)24-12-16-26(17-13-24)34(8,9)21-32(2,3)4)38-31(36-23)39-30(41)25-14-18-27(19-15-25)35(10,11)22-33(5,6)7;1-4-5-6-7-8-9-18-35-24-16-14-23(15-17-24)27(34)32-28-29-21(3)19-25(31-28)30-26(33)22-12-10-20(2)11-13-22;1-17-16-22(29-23(32)18-8-12-20(13-9-18)26(2,3)4)30-25(28-17)31-24(33)19-10-14-21(15-11-19)27(5,6)7/h12-20H,21-22H2,1-11H3,(H2,36,37,38,39,40,41);10-17,19H,4-9,18H2,1-3H3,(H2,29,30,31,32,33,34);8-16H,1-7H3,(H2,28,29,30,31,32,33)
InChIKeyYLOWVATXMHGNHA-UHFFFAOYSA-N
XLogP20.94
TPSA261.17 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001475.98
LogP ≤ 520.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide (CID 123688816) is 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide is CCCCCCCCOc1ccc(C(=O)Nc2nc(C)cc(NC(=O)c3ccc(C)cc3)n2)cc1.Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.Cc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is YLOWVATXMHGNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O2.C28H34N4O3.C27H32N4O2/c1-23-20-28(37-29(40)24-12-16-26(17-13-24)34(8,9)21-32(2,3)4)38-31(36-23)39-30(41)25-14-18-27(19-15-25)35(10,11)22-33(5,6)7;1-4-5-6-7-8-9-18-35-24-16-14-23(15-17-24)27(34)32-28-29-21(3)19-25(31-28)30-26(33)22-12-10-20(2)11-13-22;1-17-16-22(29-23(32)18-8-12-20(13-9-18)26(2,3)4)30-25(28-17)31-24(33)19-10-14-21(15-11-19)27(5,6)7/h12-20H,21-22H2,1-11H3,(H2,36,37,38,39,40,41);10-17,19H,4-9,18H2,1-3H3,(H2,29,30,31,32,33,34);8-16H,1-7H3,(H2,28,29,30,31,32,33).
What are the key properties of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide?
4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 1475.98 g/mol, XLogP of 20.94, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide;4-methyl-N-[6-methyl-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide;N-[6-methyl-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 123688816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).