N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide

C19H18ClN5O — CID 75692904

IUPACN-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)C(C#N)=Cc1cnc(N2CCCC2)nc1
InChIInChI=1S/C19H18ClN5O/c1-13-16(20)5-4-6-17(13)24-18(26)15(10-21)9-14-11-22-19(23-12-14)25-7-2-3-8-25/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,24,26)
InChIKeyNRTPBXVYZQAMNG-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.58
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide

N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide (PubChem CID 75692904) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
PubChem CID75692904
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC NameN-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)C(C#N)=Cc1cnc(N2CCCC2)nc1
InChIInChI=1S/C19H18ClN5O/c1-13-16(20)5-4-6-17(13)24-18(26)15(10-21)9-14-11-22-19(23-12-14)25-7-2-3-8-25/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,24,26)
InChIKeyNRTPBXVYZQAMNG-UHFFFAOYSA-N
XLogP3.58
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-N-(2-methylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683205
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
2-cyano-N-(2,5-dichlorophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 75900456
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 75312625
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-enamide
CID 52683225
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)prop-2-enamide
CID 50854834
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide (CID 75692904) is N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)C(C#N)=Cc1cnc(N2CCCC2)nc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide?
The InChIKey is NRTPBXVYZQAMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c1-13-16(20)5-4-6-17(13)24-18(26)15(10-21)9-14-11-22-19(23-12-14)25-7-2-3-8-25/h4-6,9,11-12H,2-3,7-8H2,1H3,(H,24,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide?
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide has a molecular weight of 367.84 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 75692904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).