2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide

C19H22F2N4O — CID 123972026

IUPAC2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide
SMILES[H]/N=C/C(C(=O)Nc1ccc(C)c(C)c1)C1=NC(C2CC2)C=C(C(F)F)N1
InChIInChI=1S/C19H22F2N4O/c1-10-3-6-13(7-11(10)2)23-19(26)14(9-22)18-24-15(12-4-5-12)8-16(25-18)17(20)21/h3,6-9,12,14-15,17,22H,4-5H2,1-2H3,(H,23,26)(H,24,25)/b22-9+
InChIKeyHJVKTUZGSAQZOU-LSFURLLWSA-N
MW360.41 g/mol
LogP3.44
Rot. Bonds6

About 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide

2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide (PubChem CID 123972026) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide.

Molecular Properties

Compound Name2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide
PubChem CID123972026
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide
SMILES[H]/N=C/C(C(=O)Nc1ccc(C)c(C)c1)C1=NC(C2CC2)C=C(C(F)F)N1
InChIInChI=1S/C19H22F2N4O/c1-10-3-6-13(7-11(10)2)23-19(26)14(9-22)18-24-15(12-4-5-12)8-16(25-18)17(20)21/h3,6-9,12,14-15,17,22H,4-5H2,1-2H3,(H,23,26)(H,24,25)/b22-9+
InChIKeyHJVKTUZGSAQZOU-LSFURLLWSA-N
XLogP3.44
TPSA77.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4S)-2-[amino(cyclopropyl)methyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 66727530
(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide
CID 118097527
(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide
CID 118097673
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide
CID 123764506
3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propanamide
CID 123832794
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504753
N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide
CID 143457897
[(Z)-2-[5-[[C-[1-acetyl-4-(cyclopropylmethylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]amino]-2-fluorophenyl]-3-iminoprop-1-enyl]-methylazanium
CID 145090933
N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(ethenylamino)-3-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]imino-2-methyliminopropanamide
CID 145152807
N-[3-cyano-4-(trifluoromethyl)phenyl]-3-(cyclopentylmethylimino)-3-(ethenylamino)-2-methyliminopropanamide
CID 145152874

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide?
The IUPAC name of 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide (CID 123972026) is 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide.
What is the SMILES notation for 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide?
The canonical SMILES for 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide is [H]/N=C/C(C(=O)Nc1ccc(C)c(C)c1)C1=NC(C2CC2)C=C(C(F)F)N1.
What is the InChIKey of 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide?
The InChIKey is HJVKTUZGSAQZOU-LSFURLLWSA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-10-3-6-13(7-11(10)2)23-19(26)14(9-22)18-24-15(12-4-5-12)8-16(25-18)17(20)21/h3,6-9,12,14-15,17,22H,4-5H2,1-2H3,(H,23,26)(H,24,25)/b22-9+.
What are the key properties of 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide?
2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide has a molecular weight of 360.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide is sourced from PubChem (CID 123972026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).