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

C21H21N5O2 — CID 666084

IUPAC4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(C2N=C(Nc3ccc(C)cc3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H21N5O2/c1-13-4-8-16(9-5-13)23-20-24-19(15-6-10-17(28-3)11-7-15)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)
InChIKeyURUMLZJNPIFBDQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.31
Rot. Bonds3

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

4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 666084) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID666084
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(C2N=C(Nc3ccc(C)cc3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H21N5O2/c1-13-4-8-16(9-5-13)23-20-24-19(15-6-10-17(28-3)11-7-15)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25)
InChIKeyURUMLZJNPIFBDQ-UHFFFAOYSA-N
XLogP3.31
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxybenzyl)-N'-(4-methylphenyl)urea
CID 2243562
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methoxyphenyl)acetamide
CID 11281239
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-(4-methoxyphenyl)butanamide
CID 11351050
4-(4-Methoxy-benzyl)-piperazine-1-carboxylic acid phenylamide
CID 17184545
1-[(4-Methoxyphenyl)methyl]-3-phenylurea
CID 2986135
10-(4-Methoxybenzyl)benzo[g]pteridine-2,4(3H,10H)-dione (7l)
CID 91937759
3-Benzyl-2-(2-methoxy-phenylamino)-3,5-dihydro-imidazol-4-one
CID 648663
1-(4-Cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]urea
CID 653490
4-(4-hydroxyphenyl)-8-methyl-2-(p-tolylamino)-1H-pyrimido[1,2-a][1,3,5]triazin-6(4H)-one
CID 667321
N-(4-methoxybenzyl)-N'-(3-methylphenyl)urea
CID 738368
6-(4-Methoxyphenyl)-1-(4-methylphenyl)-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
CID 2851143
1-(3-Cyano-phenyl)-3-[1-(4-methoxy-benzyl)-2-oxo-1,2-dihydro-pyridin-3-yl]-urea
CID 3231725

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 666084) is 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc(C2N=C(Nc3ccc(C)cc3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is URUMLZJNPIFBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-4-8-16(9-5-13)23-20-24-19(15-6-10-17(28-3)11-7-15)26-18(27)12-14(2)22-21(26)25-20/h4-12,19H,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 375.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 666084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).