N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine

C18H23N3O2S — CID 1480945

IUPACN,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1ccc(CS(=O)(=O)c2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIInChI=1S/C18H23N3O2S/c1-13-8-10-14(11-9-13)12-24(22,23)18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3
InChIKeyWJSQJOLDNRNNAB-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.70
Rot. Bonds4

About N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine

N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 1480945) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID1480945
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCc1ccc(CS(=O)(=O)c2nc3c(c(N(C)C)n2)CCCC3)cc1
InChIInChI=1S/C18H23N3O2S/c1-13-8-10-14(11-9-13)12-24(22,23)18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3
InChIKeyWJSQJOLDNRNNAB-UHFFFAOYSA-N
XLogP2.70
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine (CID 1480945) is N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine is Cc1ccc(CS(=O)(=O)c2nc3c(c(N(C)C)n2)CCCC3)cc1.
What is the InChIKey of N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is WJSQJOLDNRNNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-8-10-14(11-9-13)12-24(22,23)18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine?
N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 345.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-methylphenyl)methylsulfonyl]-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 1480945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).