(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide

C19H19ClN6O — CID 122290942

IUPAC(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESCc1nccn1-c1cc(NCCNC(=O)/C=C/c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C19H19ClN6O/c1-14-21-10-11-26(14)18-12-17(24-13-25-18)22-8-9-23-19(27)7-4-15-2-5-16(20)6-3-15/h2-7,10-13H,8-9H2,1H3,(H,23,27)(H,22,24,25)/b7-4+
InChIKeyZGPOJCLBFZGLBY-QPJJXVBHSA-N
MW382.86 g/mol
LogP2.87
Rot. Bonds7

About (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 122290942) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
PubChem CID122290942
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESCc1nccn1-c1cc(NCCNC(=O)/C=C/c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C19H19ClN6O/c1-14-21-10-11-26(14)18-12-17(24-13-25-18)22-8-9-23-19(27)7-4-15-2-5-16(20)6-3-15/h2-7,10-13H,8-9H2,1H3,(H,23,27)(H,22,24,25)/b7-4+
InChIKeyZGPOJCLBFZGLBY-QPJJXVBHSA-N
XLogP2.87
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(3-methylphenyl)acetamide
CID 122290839
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
5-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122290860
2-(2-fluorophenoxy)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122290837
4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 122290901
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074231
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
CID 121073719
1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074223
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 121073997
1-(3-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122291027

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide (CID 122290942) is (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide is Cc1nccn1-c1cc(NCCNC(=O)/C=C/c2ccc(Cl)cc2)ncn1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The InChIKey is ZGPOJCLBFZGLBY-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-14-21-10-11-26(14)18-12-17(24-13-25-18)22-8-9-23-19(27)7-4-15-2-5-16(20)6-3-15/h2-7,10-13H,8-9H2,1H3,(H,23,27)(H,22,24,25)/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 382.86 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 122290942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).