3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide

C18H20F2N4O3 — CID 162571023

IUPAC3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
SMILESC=C1C=C(C(F)F)N=C(C(=CN)C(=O)NCc2ccc(OC)c(OC)c2)N1
InChIInChI=1S/C18H20F2N4O3/c1-10-6-13(16(19)20)24-17(23-10)12(8-21)18(25)22-9-11-4-5-14(26-2)15(7-11)27-3/h4-8,16H,1,9,21H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyIHZPEUMDDWCLFL-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.83
Rot. Bonds7

About 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide

3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 162571023) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
PubChem CID162571023
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
SMILESC=C1C=C(C(F)F)N=C(C(=CN)C(=O)NCc2ccc(OC)c(OC)c2)N1
InChIInChI=1S/C18H20F2N4O3/c1-10-6-13(16(19)20)24-17(23-10)12(8-21)18(25)22-9-11-4-5-14(26-2)15(7-11)27-3/h4-8,16H,1,9,21H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyIHZPEUMDDWCLFL-UHFFFAOYSA-N
XLogP1.83
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
(E)-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 110298595
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N'-[(3,4-dimethoxyphenyl)methyl]-N-propyloxamide
CID 108983891
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
2-(difluoromethyl)-N-[(3,4-dimethoxyphenyl)methyl]pyrazole-3-carboxamide
CID 5303266
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298659
N'-[(4-methoxy-3-propan-2-ylphenyl)methyl]oxamide
CID 115191802
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide (CID 162571023) is 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide is C=C1C=C(C(F)F)N=C(C(=CN)C(=O)NCc2ccc(OC)c(OC)c2)N1.
What is the InChIKey of 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is IHZPEUMDDWCLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c1-10-6-13(16(19)20)24-17(23-10)12(8-21)18(25)22-9-11-4-5-14(26-2)15(7-11)27-3/h4-8,16H,1,9,21H2,2-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 378.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(difluoromethyl)-6-methylidene-1H-pyrimidin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 162571023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).