methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate

C16H13N5O3 — CID 108851529

IUPACmethyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ncccn1
InChIInChI=1S/C16H13N5O3/c1-24-15(23)12-5-2-3-6-13(12)21-14(22)11(9-17)10-20-16-18-7-4-8-19-16/h2-8,10H,1H3,(H,21,22)(H,18,19,20)/b11-10-
InChIKeyXASSLSAIFMRNDK-KHPPLWFESA-N
MW323.31 g/mol
LogP1.72
Rot. Bonds5

About methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate (PubChem CID 108851529) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
PubChem CID108851529
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ncccn1
InChIInChI=1S/C16H13N5O3/c1-24-15(23)12-5-2-3-6-13(12)21-14(22)11(9-17)10-20-16-18-7-4-8-19-16/h2-8,10H,1H3,(H,21,22)(H,18,19,20)/b11-10-
InChIKeyXASSLSAIFMRNDK-KHPPLWFESA-N
XLogP1.72
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-cyano-N-(2-hydroxyphenyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108855249
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108851572
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851610
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate (CID 108851529) is methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ncccn1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is XASSLSAIFMRNDK-KHPPLWFESA-N. The full InChI is InChI=1S/C16H13N5O3/c1-24-15(23)12-5-2-3-6-13(12)21-14(22)11(9-17)10-20-16-18-7-4-8-19-16/h2-8,10H,1H3,(H,21,22)(H,18,19,20)/b11-10-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 323.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).