(Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide

C16H16ClN5O — CID 145260347

IUPAC(Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide
SMILES[H]/N=C(/C=C(/C)C(=O)NCc1ccc(Cl)cc1)c1cnc(N)nc1
InChIInChI=1S/C16H16ClN5O/c1-10(6-14(18)12-8-21-16(19)22-9-12)15(23)20-7-11-2-4-13(17)5-3-11/h2-6,8-9,18H,7H2,1H3,(H,20,23)(H2,19,21,22)/b10-6-,18-14-
InChIKeyHIPNCXNRUFGLLD-AFKXJYICSA-N
MW329.79 g/mol
LogP2.34
Rot. Bonds5

About (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide

(Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide (PubChem CID 145260347) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide
PubChem CID145260347
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name(Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide
SMILES[H]/N=C(/C=C(/C)C(=O)NCc1ccc(Cl)cc1)c1cnc(N)nc1
InChIInChI=1S/C16H16ClN5O/c1-10(6-14(18)12-8-21-16(19)22-9-12)15(23)20-7-11-2-4-13(17)5-3-11/h2-6,8-9,18H,7H2,1H3,(H,20,23)(H2,19,21,22)/b10-6-,18-14-
InChIKeyHIPNCXNRUFGLLD-AFKXJYICSA-N
XLogP2.34
TPSA104.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(4-chlorophenyl)methyl]-4-(6-fluoro-3-pyridinyl)-4-imino-2-methylbut-2-enamide
CID 145260183
(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one
CID 135031821
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
(E)-N-[(4-chlorophenyl)methyl]-2,3-diphenylprop-2-enamide
CID 6523064
2-(4-chloroanilino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257635
N-[(4-chlorophenyl)methyl]-2-[3,6-dimethyl-2-(methylamino)phenyl]-2-iminoacetamide;ethane
CID 156793601
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
N'-(2-amino-2-sulfanylideneethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 43316414
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
methyl 6-[(4-chlorophenyl)methylamino]pyridine-3-carboxylate
CID 146669717

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide?
The IUPAC name of (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide (CID 145260347) is (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide?
The canonical SMILES for (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide is [H]/N=C(/C=C(/C)C(=O)NCc1ccc(Cl)cc1)c1cnc(N)nc1.
What is the InChIKey of (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide?
The InChIKey is HIPNCXNRUFGLLD-AFKXJYICSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-10(6-14(18)12-8-21-16(19)22-9-12)15(23)20-7-11-2-4-13(17)5-3-11/h2-6,8-9,18H,7H2,1H3,(H,20,23)(H2,19,21,22)/b10-6-,18-14-.
What are the key properties of (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide?
(Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide has a molecular weight of 329.79 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-aminopyrimidin-5-yl)-N-[(4-chlorophenyl)methyl]-4-imino-2-methylbut-2-enamide is sourced from PubChem (CID 145260347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).