N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide

C24H20N4O2 — CID 109303869

IUPACN-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H20N4O2/c29-23(26-17-18-7-3-1-4-8-18)22-15-16-25-24(28-22)27-19-11-13-21(14-12-19)30-20-9-5-2-6-10-20/h1-16H,17H2,(H,26,29)(H,25,27,28)
InChIKeyBPKXGGZSWNFXLP-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.94
Rot. Bonds7

About N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide

N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide (PubChem CID 109303869) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide
PubChem CID109303869
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC NameN-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H20N4O2/c29-23(26-17-18-7-3-1-4-8-18)22-15-16-25-24(28-22)27-19-11-13-21(14-12-19)30-20-9-5-2-6-10-20/h1-16H,17H2,(H,26,29)(H,25,27,28)
InChIKeyBPKXGGZSWNFXLP-UHFFFAOYSA-N
XLogP4.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-anilino-N-benzylpyrimidine-4-carboxamide
CID 109303802
2-(4-acetamidoanilino)-N-benzylpyrimidine-4-carboxamide
CID 109303858
N-benzyl-2-(4-tert-butylanilino)pyrimidine-4-carboxamide
CID 109303825
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
N-benzyl-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109303884
2-anilino-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305662
N-benzyl-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109303842
2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306303
2-(4-methoxyanilino)-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304126
2-(4-bromoanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307676
2-(4-tert-butylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109307662
N-[(2-chlorophenyl)methyl]-2-(4-ethoxyanilino)pyrimidine-4-carboxamide
CID 109305909

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide (CID 109303869) is N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide is O=C(NCc1ccccc1)c1ccnc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide?
The InChIKey is BPKXGGZSWNFXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c29-23(26-17-18-7-3-1-4-8-18)22-15-16-25-24(28-22)27-19-11-13-21(14-12-19)30-20-9-5-2-6-10-20/h1-16H,17H2,(H,26,29)(H,25,27,28).
What are the key properties of N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide?
N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-phenoxyanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109303869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).