(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide

C17H19FN4O — CID 122322339

IUPAC(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(N(C)C)nc(CNC(=O)/C=C/c2ccccc2F)n1
InChIInChI=1S/C17H19FN4O/c1-12-10-16(22(2)3)21-15(20-12)11-19-17(23)9-8-13-6-4-5-7-14(13)18/h4-10H,11H2,1-3H3,(H,19,23)/b9-8+
InChIKeyAVMQWKXKSKYUCW-CMDGGOBGSA-N
MW314.36 g/mol
LogP2.32
Rot. Bonds5

About (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide

(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 122322339) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID122322339
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCc1cc(N(C)C)nc(CNC(=O)/C=C/c2ccccc2F)n1
InChIInChI=1S/C17H19FN4O/c1-12-10-16(22(2)3)21-15(20-12)11-19-17(23)9-8-13-6-4-5-7-14(13)18/h4-10H,11H2,1-3H3,(H,19,23)/b9-8+
InChIKeyAVMQWKXKSKYUCW-CMDGGOBGSA-N
XLogP2.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-methylphenyl)prop-2-enamide
CID 122322338
(E)-3-(2-fluorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317929
(E)-N-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 121138116
(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122332886
1-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122322429
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-2-methoxybenzamide
CID 91966955
(E)-3-(2,5-difluorophenyl)-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318327
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-2-phenylbutanamide
CID 91966981
(E)-3-(2-chlorophenyl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122317790
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
(E)-3-(2-fluorophenyl)-N-prop-2-ynylprop-2-enamide
CID 39736966

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide (CID 122322339) is (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide is Cc1cc(N(C)C)nc(CNC(=O)/C=C/c2ccccc2F)n1.
What is the InChIKey of (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is AVMQWKXKSKYUCW-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-12-10-16(22(2)3)21-15(20-12)11-19-17(23)9-8-13-6-4-5-7-14(13)18/h4-10H,11H2,1-3H3,(H,19,23)/b9-8+.
What are the key properties of (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 314.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 122322339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).