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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Related Compounds

6-(3,5-dimethylpiperidin-1-yl)-2-phenylpyrimidin-4-amine
CID 115915195
2-(methoxymethyl)-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
CID 113401412
2-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112879979
4-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-thiazepane
CID 166200680
4-[6-(4-formylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112881060
2-[1-(6-amino-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]ethanol
CID 114802916
[4-(6-amino-2-phenylpyrimidin-4-yl)morpholin-2-yl]methanol
CID 115915735
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
CID 133409700
4-(methylsulfonylmethyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 1476707
6-(4-bromopyrazol-1-yl)-2-phenylpyrimidin-4-amine
CID 112559857
(4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)azepan-4-amine
CID 95723048
(2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 112852618

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).