(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one

C15H13Cl2N3O — CID 58641661

IUPAC(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1ccnc(Cl)n1
InChIInChI=1S/C15H13Cl2N3O/c1-20(2)9-12(13-7-8-18-15(17)19-13)14(21)10-3-5-11(16)6-4-10/h3-9H,1-2H3/b12-9-
InChIKeyNSDGFDLEWYMQTM-XFXZXTDPSA-N
MW322.20 g/mol
LogP3.57
Rot. Bonds4

About (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one

(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 58641661) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.20 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID58641661
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1ccnc(Cl)n1
InChIInChI=1S/C15H13Cl2N3O/c1-20(2)9-12(13-7-8-18-15(17)19-13)14(21)10-3-5-11(16)6-4-10/h3-9H,1-2H3/b12-9-
InChIKeyNSDGFDLEWYMQTM-XFXZXTDPSA-N
XLogP3.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
CID 67073760
3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
(Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
CID 58641656
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
CID 56609873
(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one
CID 142838175
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
CID 19784507
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one
CID 6290289
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
CID 2802087

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one (CID 58641661) is (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1ccnc(Cl)n1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is NSDGFDLEWYMQTM-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c1-20(2)9-12(13-7-8-18-15(17)19-13)14(21)10-3-5-11(16)6-4-10/h3-9H,1-2H3/b12-9-.
What are the key properties of (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 322.20 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 58641661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).