4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

C17H22N4O2S — CID 97188062

IUPAC4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(N)nc2c1CCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22N4O2S/c1-11(12-7-9-13(10-8-12)24(2,22)23)19-16-14-5-3-4-6-15(14)20-17(18)21-16/h7-11H,3-6H2,1-2H3,(H3,18,19,20,21)/t11-/m1/s1
InChIKeyVZJNQPIHZCBLBE-LLVKDONJSA-N
MW346.46 g/mol
LogP2.51
Rot. Bonds4

About 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine (PubChem CID 97188062) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
PubChem CID97188062
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(N)nc2c1CCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H22N4O2S/c1-11(12-7-9-13(10-8-12)24(2,22)23)19-16-14-5-3-4-6-15(14)20-17(18)21-16/h7-11H,3-6H2,1-2H3,(H3,18,19,20,21)/t11-/m1/s1
InChIKeyVZJNQPIHZCBLBE-LLVKDONJSA-N
XLogP2.51
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 72843900
4-[2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl]benzenesulfonamide
CID 72907968
4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95896551
4,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
CID 94006047
5,6-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine
CID 72876342
N-methyl-2-(1-methylsulfonylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 116633187
2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43196698
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine
CID 134704423
4-N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95872801
4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43124343
4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The IUPAC name of 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine (CID 97188062) is 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The canonical SMILES for 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine is C[C@@H](Nc1nc(N)nc2c1CCCC2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The InChIKey is VZJNQPIHZCBLBE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(12-7-9-13(10-8-12)24(2,22)23)19-16-14-5-3-4-6-15(14)20-17(18)21-16/h7-11H,3-6H2,1-2H3,(H3,18,19,20,21)/t11-/m1/s1.
What are the key properties of 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine has a molecular weight of 346.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine is sourced from PubChem (CID 97188062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).