1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol

C14H22N4OS — CID 86285738

IUPAC1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol
SMILESOC1CN(c2ncccn2)CCN(C2CCSCC2)C1
InChIInChI=1S/C14H22N4OS/c19-13-10-17(12-2-8-20-9-3-12)6-7-18(11-13)14-15-4-1-5-16-14/h1,4-5,12-13,19H,2-3,6-11H2
InChIKeyCWCLWVFWFMECFS-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.86
Rot. Bonds2

About 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol

1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol (PubChem CID 86285738) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol
PubChem CID86285738
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol
SMILESOC1CN(c2ncccn2)CCN(C2CCSCC2)C1
InChIInChI=1S/C14H22N4OS/c19-13-10-17(12-2-8-20-9-3-12)6-7-18(11-13)14-15-4-1-5-16-14/h1,4-5,12-13,19H,2-3,6-11H2
InChIKeyCWCLWVFWFMECFS-UHFFFAOYSA-N
XLogP0.86
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(1-pyrimidin-2-ylpiperidin-4-yl)piperidin-3-ol
CID 39801992
1-pyrimidin-2-ylazetidin-3-ol;hydrochloride
CID 155858524
1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 127245468
phenyl-(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methanol
CID 142638878
1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
2-[4-(4-phenylcyclohexyl)piperazin-1-yl]pyrimidine
CID 19958540
(1-cyclopropylpyrrol-2-yl)-(6-hydroxy-4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 74244984
(6R)-N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 124970181
2-(3-chloro-4-methylpiperidin-1-yl)pyrimidine
CID 102960793
N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 114762763
2-[4-(4-ethylcyclohexyl)piperazin-1-yl]pyrimidine
CID 5143216
(7R,9aS)-7-phenoxy-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71194912

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol?
The IUPAC name of 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol (CID 86285738) is 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol is OC1CN(c2ncccn2)CCN(C2CCSCC2)C1.
What is the InChIKey of 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol?
The InChIKey is CWCLWVFWFMECFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c19-13-10-17(12-2-8-20-9-3-12)6-7-18(11-13)14-15-4-1-5-16-14/h1,4-5,12-13,19H,2-3,6-11H2.
What are the key properties of 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol?
1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol has a molecular weight of 294.42 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-4-(thian-4-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 86285738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).