N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide

C19H16N4O — CID 174978109

IUPACN-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cc(Nc3ccccc3)ncn2)cc1
InChIInChI=1S/C19H16N4O/c1-2-19(24)23-16-10-8-14(9-11-16)17-12-18(21-13-20-17)22-15-6-4-3-5-7-15/h2-13H,1H2,(H,23,24)(H,20,21,22)
InChIKeyQFZOWPLJRYFUSO-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.01
Rot. Bonds5

About N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide

N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide (PubChem CID 174978109) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
PubChem CID174978109
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC NameN-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2cc(Nc3ccccc3)ncn2)cc1
InChIInChI=1S/C19H16N4O/c1-2-19(24)23-16-10-8-14(9-11-16)17-12-18(21-13-20-17)22-15-6-4-3-5-7-15/h2-13H,1H2,(H,23,24)(H,20,21,22)
InChIKeyQFZOWPLJRYFUSO-UHFFFAOYSA-N
XLogP4.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[6-(4-morpholin-2-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 175329846
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928
4-(6-anilinopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 3235401
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108766951
N-(3-chlorophenyl)-4-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 46327430
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
6-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108744634

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide (CID 174978109) is N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2cc(Nc3ccccc3)ncn2)cc1.
What is the InChIKey of N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide?
The InChIKey is QFZOWPLJRYFUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-2-19(24)23-16-10-8-14(9-11-16)17-12-18(21-13-20-17)22-15-6-4-3-5-7-15/h2-13H,1H2,(H,23,24)(H,20,21,22).
What are the key properties of N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide?
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide has a molecular weight of 316.36 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 174978109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).