N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine

C15H23N3O2S — CID 81425558

IUPACN-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine
SMILESCc1nc(CS(C)(=O)=O)nc2c1CC(CNC1CC1)CC2
InChIInChI=1S/C15H23N3O2S/c1-10-13-7-11(8-16-12-4-5-12)3-6-14(13)18-15(17-10)9-21(2,19)20/h11-12,16H,3-9H2,1-2H3
InChIKeyZKFMELQIAKTVGZ-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.19
Rot. Bonds5

About N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine

N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine (PubChem CID 81425558) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine
PubChem CID81425558
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine
SMILESCc1nc(CS(C)(=O)=O)nc2c1CC(CNC1CC1)CC2
InChIInChI=1S/C15H23N3O2S/c1-10-13-7-11(8-16-12-4-5-12)3-6-14(13)18-15(17-10)9-21(2,19)20/h11-12,16H,3-9H2,1-2H3
InChIKeyZKFMELQIAKTVGZ-UHFFFAOYSA-N
XLogP1.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine (CID 81425558) is N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine is Cc1nc(CS(C)(=O)=O)nc2c1CC(CNC1CC1)CC2.
What is the InChIKey of N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
The InChIKey is ZKFMELQIAKTVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-13-7-11(8-16-12-4-5-12)3-6-14(13)18-15(17-10)9-21(2,19)20/h11-12,16H,3-9H2,1-2H3.
What are the key properties of N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine?
N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine has a molecular weight of 309.44 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(methylsulfonylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]cyclopropanamine is sourced from PubChem (CID 81425558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).