5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C18H14F3N5O2 — CID 170157337

IUPAC5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC#CCNc1nc(=O)n(-c2cccnc2C)c2nc(C(F)(F)F)cc(OC)c12
InChIInChI=1S/C18H14F3N5O2/c1-4-7-23-15-14-12(28-3)9-13(18(19,20)21)24-16(14)26(17(27)25-15)11-6-5-8-22-10(11)2/h1,5-6,8-9H,7H2,2-3H3,(H,23,25,27)
InChIKeyHJJWRUUGMMQRKH-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.56
Rot. Bonds4

About 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 170157337) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID170157337
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC#CCNc1nc(=O)n(-c2cccnc2C)c2nc(C(F)(F)F)cc(OC)c12
InChIInChI=1S/C18H14F3N5O2/c1-4-7-23-15-14-12(28-3)9-13(18(19,20)21)24-16(14)26(17(27)25-15)11-6-5-8-22-10(11)2/h1,5-6,8-9H,7H2,2-3H3,(H,23,25,27)
InChIKeyHJJWRUUGMMQRKH-UHFFFAOYSA-N
XLogP2.56
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 170157337) is 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is C#CCNc1nc(=O)n(-c2cccnc2C)c2nc(C(F)(F)F)cc(OC)c12.
What is the InChIKey of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HJJWRUUGMMQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-4-7-23-15-14-12(28-3)9-13(18(19,20)21)24-16(14)26(17(27)25-15)11-6-5-8-22-10(11)2/h1,5-6,8-9H,7H2,2-3H3,(H,23,25,27).
What are the key properties of 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 389.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(2-methyl-3-pyridinyl)-4-(prop-2-ynylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 170157337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).