1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine

C17H27N3S — CID 81426131

IUPAC1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine
SMILESCNCC1CCc2nc(CSC3CCCC3)nc(C)c2C1
InChIInChI=1S/C17H27N3S/c1-12-15-9-13(10-18-2)7-8-16(15)20-17(19-12)11-21-14-5-3-4-6-14/h13-14,18H,3-11H2,1-2H3
InChIKeyPEBWZILRKOMFML-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.29
Rot. Bonds5

About 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine

1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine (PubChem CID 81426131) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine
PubChem CID81426131
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine
SMILESCNCC1CCc2nc(CSC3CCCC3)nc(C)c2C1
InChIInChI=1S/C17H27N3S/c1-12-15-9-13(10-18-2)7-8-16(15)20-17(19-12)11-21-14-5-3-4-6-14/h13-14,18H,3-11H2,1-2H3
InChIKeyPEBWZILRKOMFML-UHFFFAOYSA-N
XLogP3.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine (CID 81426131) is 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine is CNCC1CCc2nc(CSC3CCCC3)nc(C)c2C1.
What is the InChIKey of 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
The InChIKey is PEBWZILRKOMFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-12-15-9-13(10-18-2)7-8-16(15)20-17(19-12)11-21-14-5-3-4-6-14/h13-14,18H,3-11H2,1-2H3.
What are the key properties of 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine?
1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine has a molecular weight of 305.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentylsulfanylmethyl)-4-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]-N-methylmethanamine is sourced from PubChem (CID 81426131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).