4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide

C24H26Cl2N4O — CID 90733161

IUPAC4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2cncnc2N)cc1
InChIInChI=1S/C24H26Cl2N4O/c1-24(2,3)18-7-4-17(5-8-18)14-30(23(31)19-13-28-15-29-22(19)27)11-10-16-6-9-20(25)21(26)12-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,27,28,29)
InChIKeyUXKNEWNAIZVWFK-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.55
Rot. Bonds6

About 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide

4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide (PubChem CID 90733161) has the molecular formula C24H26Cl2N4O and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide
PubChem CID90733161
Molecular FormulaC24H26Cl2N4O
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC Name4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2cncnc2N)cc1
InChIInChI=1S/C24H26Cl2N4O/c1-24(2,3)18-7-4-17(5-8-18)14-30(23(31)19-13-28-15-29-22(19)27)11-10-16-6-9-20(25)21(26)12-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,27,28,29)
InChIKeyUXKNEWNAIZVWFK-UHFFFAOYSA-N
XLogP5.55
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-fluoropyridine-3-carboxamide
CID 24738252
5-bromo-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-2-(methylamino)pyridine-3-carboxamide
CID 68702466
N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]-6-methoxy-3-(methylamino)pyridazine-4-carboxamide
CID 91265021
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 24760873
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 24737788
5-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]methyl]-2-(methylamino)pyridine-3-carboxamide
CID 87542554
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 88930033
N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide
CID 87237985
2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699008
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-1H-indole-7-carboxamide
CID 86603089
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(methylamino)benzamide
CID 68702574
N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 88930093

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide (CID 90733161) is 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)c2cncnc2N)cc1.
What is the InChIKey of 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is UXKNEWNAIZVWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O/c1-24(2,3)18-7-4-17(5-8-18)14-30(23(31)19-13-28-15-29-22(19)27)11-10-16-6-9-20(25)21(26)12-16/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,27,28,29).
What are the key properties of 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide?
4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90733161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).