2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

C12H13F3N6O — CID 140570292

IUPAC2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1[nH]ccc2nc(N[C@H]3CCNC3)nc(NC(F)(F)F)c12
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)21-9-8-7(2-4-17-10(8)22)19-11(20-9)18-6-1-3-16-5-6/h2,4,6,16H,1,3,5H2,(H,17,22)(H2,18,19,20,21)/t6-/m0/s1
InChIKeyLXXFNKXAYDRVIP-LURJTMIESA-N
MW314.27 g/mol
LogP1.02
Rot. Bonds3

About 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one

2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 140570292) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID140570292
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESO=c1[nH]ccc2nc(N[C@H]3CCNC3)nc(NC(F)(F)F)c12
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)21-9-8-7(2-4-17-10(8)22)19-11(20-9)18-6-1-3-16-5-6/h2,4,6,16H,1,3,5H2,(H,17,22)(H2,18,19,20,21)/t6-/m0/s1
InChIKeyLXXFNKXAYDRVIP-LURJTMIESA-N
XLogP1.02
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 140570292) is 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is O=c1[nH]ccc2nc(N[C@H]3CCNC3)nc(NC(F)(F)F)c12.
What is the InChIKey of 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is LXXFNKXAYDRVIP-LURJTMIESA-N. The full InChI is InChI=1S/C12H13F3N6O/c13-12(14,15)21-9-8-7(2-4-17-10(8)22)19-11(20-9)18-6-1-3-16-5-6/h2,4,6,16H,1,3,5H2,(H,17,22)(H2,18,19,20,21)/t6-/m0/s1.
What are the key properties of 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 314.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-pyrrolidin-3-yl]amino]-4-(trifluoromethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 140570292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).