1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C18H22F3N5O — CID 118568203

IUPAC1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESNC1=NC(NCCCN2CCCC2=O)C=C(c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)13-6-2-1-5-12(13)14-11-15(25-17(22)24-14)23-8-4-10-26-9-3-7-16(26)27/h1-2,5-6,11,15,23H,3-4,7-10H2,(H3,22,24,25)
InChIKeyCCSXNSUGDVCNBZ-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.89
Rot. Bonds6

About 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 118568203) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID118568203
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESNC1=NC(NCCCN2CCCC2=O)C=C(c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)13-6-2-1-5-12(13)14-11-15(25-17(22)24-14)23-8-4-10-26-9-3-7-16(26)27/h1-2,5-6,11,15,23H,3-4,7-10H2,(H3,22,24,25)
InChIKeyCCSXNSUGDVCNBZ-UHFFFAOYSA-N
XLogP1.89
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-(cyclopropylamino)propyl]pyrrolidin-2-one
CID 61387245
1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
4-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]butanamide
CID 99926183
2-(2-aminophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-oxazole-4-carboxamide
CID 3871049
1-[3-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
CID 155269866
trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 95908350
1-[3-[(2-amino-6-hydroxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 69380578
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
1-[3-[[(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]amino]propyl]pyrrolidin-2-one
CID 97109948
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
CID 20954207
1-[3-[[2-(2-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 174335076
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 118568203) is 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is NC1=NC(NCCCN2CCCC2=O)C=C(c2ccccc2C(F)(F)F)N1.
What is the InChIKey of 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is CCSXNSUGDVCNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)13-6-2-1-5-12(13)14-11-15(25-17(22)24-14)23-8-4-10-26-9-3-7-16(26)27/h1-2,5-6,11,15,23H,3-4,7-10H2,(H3,22,24,25).
What are the key properties of 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 381.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-amino-6-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 118568203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).