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

C15H12BrN5O2 — CID 108821248

IUPAC(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1ncc(Br)cn1
InChIInChI=1S/C15H12BrN5O2/c1-23-13-5-3-2-4-12(13)21-14(22)10(6-17)7-18-15-19-8-11(16)9-20-15/h2-5,7-9H,1H3,(H,21,22)(H,18,19,20)/b10-7-
InChIKeyCPXNYEMWKMWJNC-YFHOEESVSA-N
MW374.20 g/mol
LogP2.71
Rot. Bonds5

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

(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108821248) has the molecular formula C15H12BrN5O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID108821248
Molecular FormulaC15H12BrN5O2
Molecular Weight374.20 g/mol
Exact Mass373.02
IUPAC Name(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1ncc(Br)cn1
InChIInChI=1S/C15H12BrN5O2/c1-23-13-5-3-2-4-12(13)21-14(22)10(6-17)7-18-15-19-8-11(16)9-20-15/h2-5,7-9H,1H3,(H,21,22)(H,18,19,20)/b10-7-
InChIKeyCPXNYEMWKMWJNC-YFHOEESVSA-N
XLogP2.71
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.71
H-Bond Donors ≤ 52
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)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826840
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821129
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816774
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821058
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821154
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
3-(6-bromoimidazo[1,2-a]pyridin-3-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 72693794
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108821073
(Z)-2-cyano-3-(cyclopropylamino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821163
(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
CID 108856944
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 108821248) is (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\Nc1ncc(Br)cn1.
What is the InChIKey of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is CPXNYEMWKMWJNC-YFHOEESVSA-N. The full InChI is InChI=1S/C15H12BrN5O2/c1-23-13-5-3-2-4-12(13)21-14(22)10(6-17)7-18-15-19-8-11(16)9-20-15/h2-5,7-9H,1H3,(H,21,22)(H,18,19,20)/b10-7-.
What are the key properties of (Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 374.20 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 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-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108821248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).