(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide

C14H10BrN5O2 — CID 108817147

IUPAC(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C14H10BrN5O2/c15-10-7-18-14(19-8-10)17-6-9(5-16)13(22)20-11-2-1-3-12(21)4-11/h1-4,6-8,21H,(H,20,22)(H,17,18,19)/b9-6-
InChIKeyHZGSZSGFANVCBO-TWGQIWQCSA-N
MW360.17 g/mol
LogP2.40
Rot. Bonds4

About (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide

(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 108817147) has the molecular formula C14H10BrN5O2 and a molecular weight of 360.17 g/mol. Its IUPAC name is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
PubChem CID108817147
Molecular FormulaC14H10BrN5O2
Molecular Weight360.17 g/mol
Exact Mass359.00
IUPAC Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C14H10BrN5O2/c15-10-7-18-14(19-8-10)17-6-9(5-16)13(22)20-11-2-1-3-12(21)4-11/h1-4,6-8,21H,(H,20,22)(H,17,18,19)/b9-6-
InChIKeyHZGSZSGFANVCBO-TWGQIWQCSA-N
XLogP2.40
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
CID 108856944
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821994
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826840
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828332
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817155
(Z)-2-cyano-3-(cyclohexylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816837
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821248
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide (CID 108817147) is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide is N#C/C(=C/Nc1ncc(Br)cn1)C(=O)Nc1cccc(O)c1.
What is the InChIKey of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is HZGSZSGFANVCBO-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H10BrN5O2/c15-10-7-18-14(19-8-10)17-6-9(5-16)13(22)20-11-2-1-3-12(21)4-11/h1-4,6-8,21H,(H,20,22)(H,17,18,19)/b9-6-.
What are the key properties of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 360.17 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108817147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).