4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

C21H35N5S — CID 23086368

IUPAC4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCSCCN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1
InChIInChI=1S/C21H35N5S/c1-27-15-14-25-13-10-17(16-25)22-21-23-19-9-5-4-8-18(19)20(24-21)26-11-6-2-3-7-12-26/h17H,2-16H2,1H3,(H,22,23,24)
InChIKeyRKRYRIRJRKWTQI-UHFFFAOYSA-N
MW389.61 g/mol
LogP3.59
Rot. Bonds6

About 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 23086368) has the molecular formula C21H35N5S and a molecular weight of 389.61 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID23086368
Molecular FormulaC21H35N5S
Molecular Weight389.61 g/mol
Exact Mass389.26
IUPAC Name4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCSCCN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1
InChIInChI=1S/C21H35N5S/c1-27-15-14-25-13-10-17(16-25)22-21-23-19-9-5-4-8-18(19)20(24-21)26-11-6-2-3-7-12-26/h17H,2-16H2,1H3,(H,22,23,24)
InChIKeyRKRYRIRJRKWTQI-UHFFFAOYSA-N
XLogP3.59
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine (CID 23086368) is 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is CSCCN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is RKRYRIRJRKWTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5S/c1-27-15-14-25-13-10-17(16-25)22-21-23-19-9-5-4-8-18(19)20(24-21)26-11-6-2-3-7-12-26/h17H,2-16H2,1H3,(H,22,23,24).
What are the key properties of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine?
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 389.61 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 23086368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).