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

C18H17N5OS — CID 135682663

IUPAC(4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(NC2=N[C@@H](c3cccs3)n3c(nc(C)cc3=O)N2)cc1
InChIInChI=1S/C18H17N5OS/c1-11-5-7-13(8-6-11)20-17-21-16(14-4-3-9-25-14)23-15(24)10-12(2)19-18(23)22-17/h3-10,16H,1-2H3,(H2,19,20,21,22)/t16-/m1/s1
InChIKeyCNSGQZATYAYGRV-MRXNPFEDSA-N
MW351.44 g/mol
LogP3.36
Rot. Bonds2

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

(4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135682663) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135682663
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name(4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(NC2=N[C@@H](c3cccs3)n3c(nc(C)cc3=O)N2)cc1
InChIInChI=1S/C18H17N5OS/c1-11-5-7-13(8-6-11)20-17-21-16(14-4-3-9-25-14)23-15(24)10-12(2)19-18(23)22-17/h3-10,16H,1-2H3,(H2,19,20,21,22)/t16-/m1/s1
InChIKeyCNSGQZATYAYGRV-MRXNPFEDSA-N
XLogP3.36
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135629035
2-anilino-8-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786448
2-(4-chloroanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644678
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135736159
(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135577664
4-(3,4-dimethoxyphenyl)-2-(3,4-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838620
(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136906230
4-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135786451

Frequently Asked Questions

What is the IUPAC name of (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135682663) is (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc(NC2=N[C@@H](c3cccs3)n3c(nc(C)cc3=O)N2)cc1.
What is the InChIKey of (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is CNSGQZATYAYGRV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-11-5-7-13(8-6-11)20-17-21-16(14-4-3-9-25-14)23-15(24)10-12(2)19-18(23)22-17/h3-10,16H,1-2H3,(H2,19,20,21,22)/t16-/m1/s1.
What are the key properties of (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 351.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-methyl-2-(4-methylanilino)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135682663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).