4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine

C18H20N6O2S — CID 52904705

IUPAC4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine
SMILESCc1ccc(C)c(Nc2nc(N[C@@H]3CCS(=O)(=O)C3)nc3nccnc23)c1
InChIInChI=1S/C18H20N6O2S/c1-11-3-4-12(2)14(9-11)22-17-15-16(20-7-6-19-15)23-18(24-17)21-13-5-8-27(25,26)10-13/h3-4,6-7,9,13H,5,8,10H2,1-2H3,(H2,20,21,22,23,24)/t13-/m1/s1
InChIKeySBGHXPPWCQRVIK-CYBMUJFWSA-N
MW384.47 g/mol
LogP2.38
Rot. Bonds4

About 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine

4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine (PubChem CID 52904705) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine
PubChem CID52904705
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine
SMILESCc1ccc(C)c(Nc2nc(N[C@@H]3CCS(=O)(=O)C3)nc3nccnc23)c1
InChIInChI=1S/C18H20N6O2S/c1-11-3-4-12(2)14(9-11)22-17-15-16(20-7-6-19-15)23-18(24-17)21-13-5-8-27(25,26)10-13/h3-4,6-7,9,13H,5,8,10H2,1-2H3,(H2,20,21,22,23,24)/t13-/m1/s1
InChIKeySBGHXPPWCQRVIK-CYBMUJFWSA-N
XLogP2.38
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine with MolForge

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Related Compounds

4-N-(2,5-dimethylphenyl)-2-N-(3-methylbutyl)pteridine-2,4-diamine
CID 16911002
2-N-[2-(diethylamino)ethyl]-4-N-(2,5-dimethylphenyl)pteridine-2,4-diamine
CID 16910992
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260870
2-N-cycloheptyl-4-N-(4-methylphenyl)pteridine-2,4-diamine
CID 16910766
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351743
4-N-(2-chloro-4,6-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112896000
4-N-(2,4-dimethylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16910921
2-N-(2,5-dimethylphenyl)-6-N-(1,1-dioxothiolan-3-yl)pyridine-2,6-dicarboxamide
CID 109098733
3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzenesulfonamide
CID 55158540

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine?
The IUPAC name of 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine (CID 52904705) is 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine.
What is the SMILES notation for 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine?
The canonical SMILES for 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine is Cc1ccc(C)c(Nc2nc(N[C@@H]3CCS(=O)(=O)C3)nc3nccnc23)c1.
What is the InChIKey of 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine?
The InChIKey is SBGHXPPWCQRVIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-11-3-4-12(2)14(9-11)22-17-15-16(20-7-6-19-15)23-18(24-17)21-13-5-8-27(25,26)10-13/h3-4,6-7,9,13H,5,8,10H2,1-2H3,(H2,20,21,22,23,24)/t13-/m1/s1.
What are the key properties of 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine?
4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine has a molecular weight of 384.47 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine is sourced from PubChem (CID 52904705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).