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

C63H82N8O5 — CID 123216169

IUPAC4-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)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C35H48N4O2.C28H34N4O3/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/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)
InChIKeyKWMWAOXDTODSDQ-UHFFFAOYSA-N
MW1031.40 g/mol
LogP15.05
Rot. Bonds20

About 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-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 123216169) has the molecular formula C63H82N8O5 and a molecular weight of 1031.40 g/mol. Its IUPAC name is 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-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 CID123216169
Molecular FormulaC63H82N8O5
Molecular Weight1031.40 g/mol
Exact Mass1030.64
IUPAC Name4-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)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C35H48N4O2.C28H34N4O3/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/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)
InChIKeyKWMWAOXDTODSDQ-UHFFFAOYSA-N
XLogP15.05
TPSA177.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.40
LogP ≤ 515.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-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-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 123216169) is 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-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-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)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1.
What is the InChIKey of 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 KWMWAOXDTODSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O2.C28H34N4O3/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/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).
What are the key properties of 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-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 1031.40 g/mol, XLogP of 15.05, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 123216169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).