2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

C15H18N4S — CID 115915426

IUPAC2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESNc1cc(N2CCCSCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C15H18N4S/c16-13-11-14(19-7-4-9-20-10-8-19)18-15(17-13)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H2,16,17,18)
InChIKeyNZXOIVDASYWOKJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.67
Rot. Bonds2

About 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine

2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (PubChem CID 115915426) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
PubChem CID115915426
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
SMILESNc1cc(N2CCCSCC2)nc(-c2ccccc2)n1
InChIInChI=1S/C15H18N4S/c16-13-11-14(19-7-4-9-20-10-8-19)18-15(17-13)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H2,16,17,18)
InChIKeyNZXOIVDASYWOKJ-UHFFFAOYSA-N
XLogP2.67
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The IUPAC name of 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine (CID 115915426) is 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is Nc1cc(N2CCCSCC2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
The InChIKey is NZXOIVDASYWOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c16-13-11-14(19-7-4-9-20-10-8-19)18-15(17-13)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H2,16,17,18).
What are the key properties of 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine?
2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine has a molecular weight of 286.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 115915426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).