5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

C11H16ClN3OS — CID 136905779

IUPAC5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESCC1(C)CCN(c2nc[nH]c(=O)c2Cl)CCS1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyFGJWWISFMRWIHS-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.15
Rot. Bonds1

About 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136905779) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136905779
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESCC1(C)CCN(c2nc[nH]c(=O)c2Cl)CCS1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16)
InChIKeyFGJWWISFMRWIHS-UHFFFAOYSA-N
XLogP2.15
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733804
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762586
5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823715
5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896823
5-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136905777
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136905778
5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970985
5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971572
5-chloro-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971612
5-chloro-4-(2-ethylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971624
5-chloro-4-(2,2-dimethylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971627
5-chloro-4-[methyl(4-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971630

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136905779) is 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is CC1(C)CCN(c2nc[nH]c(=O)c2Cl)CCS1.
What is the InChIKey of 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is FGJWWISFMRWIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-11(2)3-4-15(5-6-17-11)9-8(12)10(16)14-7-13-9/h7H,3-6H2,1-2H3,(H,13,14,16).
What are the key properties of 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 273.79 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136905779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).