(4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one

C19H19N6O+ — CID 135763711

IUPAC(4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCc1cccc(NC2=[NH+][C@@H](c3cccnc3)n3c(nc(C)cc3=O)N2)c1
InChIInChI=1S/C19H18N6O/c1-12-5-3-7-15(9-12)22-18-23-17(14-6-4-8-20-11-14)25-16(26)10-13(2)21-19(25)24-18/h3-11,17H,1-2H3,(H2,21,22,23,24)/p+1/t17-/m1/s1
InChIKeyWTSSUWNJHIIVFC-QGZVFWFLSA-O
MW347.40 g/mol
LogP0.78
Rot. Bonds2

About (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one

(4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (PubChem CID 135763711) has the molecular formula C19H19N6O+ and a molecular weight of 347.40 g/mol. Its IUPAC name is (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.

Molecular Properties

Compound Name(4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
PubChem CID135763711
Molecular FormulaC19H19N6O+
Molecular Weight347.40 g/mol
Exact Mass347.16
IUPAC Name(4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCc1cccc(NC2=[NH+][C@@H](c3cccnc3)n3c(nc(C)cc3=O)N2)c1
InChIInChI=1S/C19H18N6O/c1-12-5-3-7-15(9-12)22-18-23-17(14-6-4-8-20-11-14)25-16(26)10-13(2)21-19(25)24-18/h3-11,17H,1-2H3,(H2,21,22,23,24)/p+1/t17-/m1/s1
InChIKeyWTSSUWNJHIIVFC-QGZVFWFLSA-O
XLogP0.78
TPSA85.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The IUPAC name of (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (CID 135763711) is (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.
What is the SMILES notation for (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The canonical SMILES for (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is Cc1cccc(NC2=[NH+][C@@H](c3cccnc3)n3c(nc(C)cc3=O)N2)c1.
What is the InChIKey of (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The InChIKey is WTSSUWNJHIIVFC-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H18N6O/c1-12-5-3-7-15(9-12)22-18-23-17(14-6-4-8-20-11-14)25-16(26)10-13(2)21-19(25)24-18/h3-11,17H,1-2H3,(H2,21,22,23,24)/p+1/t17-/m1/s1.
What are the key properties of (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
(4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one has a molecular weight of 347.40 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is sourced from PubChem (CID 135763711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).