4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide

C32H29N5O — CID 69269219

IUPAC4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide
SMILESCc1c(N)cccc1-c1ccnc(Nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1
InChIInChI=1S/C32H29N5O/c1-23-28(13-8-14-29(23)33)30-19-20-34-32(36-30)35-27-17-15-26(16-18-27)31(38)37(21-24-9-4-2-5-10-24)22-25-11-6-3-7-12-25/h2-20H,21-22,33H2,1H3,(H,34,35,36)
InChIKeyZDQSCMGSIMULKQ-UHFFFAOYSA-N
MW499.62 g/mol
LogP6.62
Rot. Bonds8

About 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide

4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide (PubChem CID 69269219) has the molecular formula C32H29N5O and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide
PubChem CID69269219
Molecular FormulaC32H29N5O
Molecular Weight499.62 g/mol
Exact Mass499.24
IUPAC Name4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide
SMILESCc1c(N)cccc1-c1ccnc(Nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1
InChIInChI=1S/C32H29N5O/c1-23-28(13-8-14-29(23)33)30-19-20-34-32(36-30)35-27-17-15-26(16-18-27)31(38)37(21-24-9-4-2-5-10-24)22-25-11-6-3-7-12-25/h2-20H,21-22,33H2,1H3,(H,34,35,36)
InChIKeyZDQSCMGSIMULKQ-UHFFFAOYSA-N
XLogP6.62
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide?
The IUPAC name of 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide (CID 69269219) is 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide.
What is the SMILES notation for 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide?
The canonical SMILES for 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide is Cc1c(N)cccc1-c1ccnc(Nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1.
What is the InChIKey of 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide?
The InChIKey is ZDQSCMGSIMULKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O/c1-23-28(13-8-14-29(23)33)30-19-20-34-32(36-30)35-27-17-15-26(16-18-27)31(38)37(21-24-9-4-2-5-10-24)22-25-11-6-3-7-12-25/h2-20H,21-22,33H2,1H3,(H,34,35,36).
What are the key properties of 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide?
4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide has a molecular weight of 499.62 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide is sourced from PubChem (CID 69269219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).