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

C21H22N6O — CID 137031317

IUPAC(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=N[C@@H]2c1cccnc1
InChIInChI=1S/C21H22N6O/c1-13(2)15-6-8-17(9-7-15)24-20-25-19(16-5-4-10-22-12-16)27-18(28)11-14(3)23-21(27)26-20/h4-13,19H,1-3H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeyWRSYQLBVBSPJSW-IBGZPJMESA-N
MW374.45 g/mol
LogP3.51
Rot. Bonds3

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

(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 137031317) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID137031317
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=N[C@@H]2c1cccnc1
InChIInChI=1S/C21H22N6O/c1-13(2)15-6-8-17(9-7-15)24-20-25-19(16-5-4-10-22-12-16)27-18(28)11-14(3)23-21(27)26-20/h4-13,19H,1-3H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeyWRSYQLBVBSPJSW-IBGZPJMESA-N
XLogP3.51
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 137031317) is (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(Nc1ccc(C(C)C)cc1)=N[C@@H]2c1cccnc1.
What is the InChIKey of (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is WRSYQLBVBSPJSW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N6O/c1-13(2)15-6-8-17(9-7-15)24-20-25-19(16-5-4-10-22-12-16)27-18(28)11-14(3)23-21(27)26-20/h4-13,19H,1-3H3,(H2,23,24,25,26)/t19-/m0/s1.
What are the key properties of (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 374.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 137031317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).