2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one

C21H22N8O — CID 135886983

IUPAC2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCc1ccc(Nc2nc(N)nc(CN(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C21H22N8O/c1-13-7-9-14(10-8-13)23-21-27-18(26-20(22)28-21)12-29(2)11-17-24-16-6-4-3-5-15(16)19(30)25-17/h3-10H,11-12H2,1-2H3,(H,24,25,30)(H3,22,23,26,27,28)
InChIKeyRBCUDUVHNYNNMP-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.37
Rot. Bonds6

About 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one

2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135886983) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135886983
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCc1ccc(Nc2nc(N)nc(CN(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C21H22N8O/c1-13-7-9-14(10-8-13)23-21-27-18(26-20(22)28-21)12-29(2)11-17-24-16-6-4-3-5-15(16)19(30)25-17/h3-10H,11-12H2,1-2H3,(H,24,25,30)(H3,22,23,26,27,28)
InChIKeyRBCUDUVHNYNNMP-UHFFFAOYSA-N
XLogP2.37
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4(3H)-Quinazolinone, 2-((4-phenyl-1-piperazinyl)methyl)-
CID 135399488
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285657
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285813
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76286259
2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-3H-quinazolin-4-one
CID 135496179
2-[[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 2542419
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-N-(2-ethylphenyl)acetamide
CID 2557692
2-[[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 9551949
N-(4-isopropylphenyl)-2-(3-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)acetamide
CID 16022751
2-(4-Dimethylamino-phenyl)-3-[2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl]-3H-quinazolin-4-one
CID 44369032
3-[4-(4-methylphenyl)piperazin-1-yl]-N-[(4-oxo-3-phenylquinazolin-2-yl)methyl]propanamide
CID 44452332

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one (CID 135886983) is 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one is Cc1ccc(Nc2nc(N)nc(CN(C)Cc3nc4ccccc4c(=O)[nH]3)n2)cc1.
What is the InChIKey of 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is RBCUDUVHNYNNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13-7-9-14(10-8-13)23-21-27-18(26-20(22)28-21)12-29(2)11-17-24-16-6-4-3-5-15(16)19(30)25-17/h3-10H,11-12H2,1-2H3,(H,24,25,30)(H3,22,23,26,27,28).
What are the key properties of 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one?
2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 402.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135886983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).