1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one

C16H16ClF3N4O — CID 59225368

IUPAC1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1CCCNc1nc(Cl)ncc1C1CC1
InChIInChI=1S/C16H16ClF3N4O/c17-15-22-9-11(10-4-5-10)13(23-15)21-6-2-8-24-7-1-3-12(14(24)25)16(18,19)20/h1,3,7,9-10H,2,4-6,8H2,(H,21,22,23)
InChIKeyCXYPNWUVLSONTQ-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one

1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 59225368) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID59225368
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1CCCNc1nc(Cl)ncc1C1CC1
InChIInChI=1S/C16H16ClF3N4O/c17-15-22-9-11(10-4-5-10)13(23-15)21-6-2-8-24-7-1-3-12(14(24)25)16(18,19)20/h1,3,7,9-10H,2,4-6,8H2,(H,21,22,23)
InChIKeyCXYPNWUVLSONTQ-UHFFFAOYSA-N
XLogP3.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one (CID 59225368) is 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one is O=c1c(C(F)(F)F)cccn1CCCNc1nc(Cl)ncc1C1CC1.
What is the InChIKey of 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is CXYPNWUVLSONTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c17-15-22-9-11(10-4-5-10)13(23-15)21-6-2-8-24-7-1-3-12(14(24)25)16(18,19)20/h1,3,7,9-10H,2,4-6,8H2,(H,21,22,23).
What are the key properties of 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one?
1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 372.78 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-5-cyclopropylpyrimidin-4-yl)amino]propyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59225368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).