2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one

C15H17F3N4O — CID 135491140

IUPAC2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c1-9-12(13(23)22-14(19)21-9)6-3-7-20-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8,20H,3,6-7H2,1H3,(H3,19,21,22,23)
InChIKeyIVTCSFDEFPKANN-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.72
Rot. Bonds5

About 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one

2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one (PubChem CID 135491140) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one
PubChem CID135491140
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCCNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4O/c1-9-12(13(23)22-14(19)21-9)6-3-7-20-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8,20H,3,6-7H2,1H3,(H3,19,21,22,23)
InChIKeyIVTCSFDEFPKANN-UHFFFAOYSA-N
XLogP2.72
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
CID 135469427
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CID 94261042
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-[3-(furan-2-yl)propyl]-3-(trifluoromethyl)aniline
CID 83960475
6-[3-[3-(trifluoromethyl)anilino]propyl]imidazo[1,2-b][1,4,2]dioxazine-2,3-dione
CID 139755616
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
5-methyl-6-[(4-methylphenyl)methyl]-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50748801
N-butyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54807366
2-amino-5-[[3-(trifluoromethyl)phenyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732159
6-methyl-5-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidine-2,4-diamine
CID 56695197

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one (CID 135491140) is 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one is Cc1nc(N)[nH]c(=O)c1CCCNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one?
The InChIKey is IVTCSFDEFPKANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-9-12(13(23)22-14(19)21-9)6-3-7-20-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8,20H,3,6-7H2,1H3,(H3,19,21,22,23).
What are the key properties of 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one?
2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one has a molecular weight of 326.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135491140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).