2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

C18H17F3N6O — CID 58494322

IUPAC2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1[nH]ccc2nc(NC3CCNC3)nc(Nc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)10-1-3-11(4-2-10)24-15-14-13(6-8-23-16(14)28)26-17(27-15)25-12-5-7-22-9-12/h1-4,6,8,12,22H,5,7,9H2,(H,23,28)(H2,24,25,26,27)
InChIKeyILXSDTMXIQEHIU-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.85
Rot. Bonds4

About 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 58494322) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID58494322
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1[nH]ccc2nc(NC3CCNC3)nc(Nc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)10-1-3-11(4-2-10)24-15-14-13(6-8-23-16(14)28)26-17(27-15)25-12-5-7-22-9-12/h1-4,6,8,12,22H,5,7,9H2,(H,23,28)(H2,24,25,26,27)
InChIKeyILXSDTMXIQEHIU-UHFFFAOYSA-N
XLogP2.85
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 58494322) is 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is O=c1[nH]ccc2nc(NC3CCNC3)nc(Nc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is ILXSDTMXIQEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-18(20,21)10-1-3-11(4-2-10)24-15-14-13(6-8-23-16(14)28)26-17(27-15)25-12-5-7-22-9-12/h1-4,6,8,12,22H,5,7,9H2,(H,23,28)(H2,24,25,26,27).
What are the key properties of 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 390.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 58494322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).