4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide

C27H33ClN4O — CID 58716932

IUPAC4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C27H33ClN4O/c1-19(2)14-17-32(18-15-20(3)4)26(33)22-7-11-24(12-8-22)30-27-29-16-13-25(31-27)21-5-9-23(28)10-6-21/h5-13,16,19-20H,14-15,17-18H2,1-4H3,(H,29,30,31)
InChIKeyRUADZIVZLMLOHF-UHFFFAOYSA-N
MW465.04 g/mol
LogP7.07
Rot. Bonds10

About 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide (PubChem CID 58716932) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide
PubChem CID58716932
Molecular FormulaC27H33ClN4O
Molecular Weight465.04 g/mol
Exact Mass464.23
IUPAC Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C27H33ClN4O/c1-19(2)14-17-32(18-15-20(3)4)26(33)22-7-11-24(12-8-22)30-27-29-16-13-25(31-27)21-5-9-23(28)10-6-21/h5-13,16,19-20H,14-15,17-18H2,1-4H3,(H,29,30,31)
InChIKeyRUADZIVZLMLOHF-UHFFFAOYSA-N
XLogP7.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(furan-2-ylmethyl)benzamide
CID 58716628
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[[(2R)-1-hydroxypropan-2-yl]amino]piperidin-1-yl]methanone
CID 58716597
4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 142145525
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-5-pyrrol-1-ylpentan-1-one
CID 58599490
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716802
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(2,5-dimethylpiperazin-1-yl)methanone
CID 58716755
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 58716930

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide (CID 58716932) is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide?
The InChIKey is RUADZIVZLMLOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O/c1-19(2)14-17-32(18-15-20(3)4)26(33)22-7-11-24(12-8-22)30-27-29-16-13-25(31-27)21-5-9-23(28)10-6-21/h5-13,16,19-20H,14-15,17-18H2,1-4H3,(H,29,30,31).
What are the key properties of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide?
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide has a molecular weight of 465.04 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N,N-bis(3-methylbutyl)benzamide is sourced from PubChem (CID 58716932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).