1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C19H16ClF3N4O2 — CID 156541994

IUPAC1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NCC2(CO)CC2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C19H16ClF3N4O2/c20-12-3-1-2-4-13(12)27-16-11(5-6-14(25-16)19(21,22)23)15(26-17(27)29)24-9-18(10-28)7-8-18/h1-6,28H,7-10H2,(H,24,26,29)
InChIKeyJJTOUZQELWGZPS-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.64
Rot. Bonds5

About 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156541994) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID156541994
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(NCC2(CO)CC2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl
InChIInChI=1S/C19H16ClF3N4O2/c20-12-3-1-2-4-13(12)27-16-11(5-6-14(25-16)19(21,22)23)15(26-17(27)29)24-9-18(10-28)7-8-18/h1-6,28H,7-10H2,(H,24,26,29)
InChIKeyJJTOUZQELWGZPS-UHFFFAOYSA-N
XLogP3.64
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 156541994) is 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is O=c1nc(NCC2(CO)CC2)c2ccc(C(F)(F)F)nc2n1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is JJTOUZQELWGZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c20-12-3-1-2-4-13(12)27-16-11(5-6-14(25-16)19(21,22)23)15(26-17(27)29)24-9-18(10-28)7-8-18/h1-6,28H,7-10H2,(H,24,26,29).
What are the key properties of 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 424.81 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156541994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).