[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol

C15H17ClN4OS — CID 87543945

IUPAC[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol
SMILESC[C@H]1COCCN1c1cc(C(S)c2ccccn2)nc(Cl)n1
InChIInChI=1S/C15H17ClN4OS/c1-10-9-21-7-6-20(10)13-8-12(18-15(16)19-13)14(22)11-4-2-3-5-17-11/h2-5,8,10,14,22H,6-7,9H2,1H3/t10-,14?/m0/s1
InChIKeyCQHHDFZCLCWLND-XLLULAGJSA-N
MW336.85 g/mol
LogP2.77
Rot. Bonds3

About [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol

[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol (PubChem CID 87543945) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol.

Molecular Properties

Compound Name[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol
PubChem CID87543945
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol
SMILESC[C@H]1COCCN1c1cc(C(S)c2ccccn2)nc(Cl)n1
InChIInChI=1S/C15H17ClN4OS/c1-10-9-21-7-6-20(10)13-8-12(18-15(16)19-13)14(22)11-4-2-3-5-17-11/h2-5,8,10,14,22H,6-7,9H2,1H3/t10-,14?/m0/s1
InChIKeyCQHHDFZCLCWLND-XLLULAGJSA-N
XLogP2.77
TPSA51.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[2-chloro-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 59380226
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
CID 143742143
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
1-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylmethanimine
CID 139406092
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
(2-chloro-4-cyanophenyl)-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanesulfinate
CID 174603756
(3R)-4-[2-chloro-6-(isocyanomethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 169304968
4-(4,8-dichloro-1,7-naphthyridin-2-yl)-3-methylmorpholine
CID 134446451
4-[2-chloro-6-[[(S)-methylsulfinyl]methyl]pyrimidin-4-yl]-3-methylmorpholine
CID 88545272

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol?
The IUPAC name of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol (CID 87543945) is [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol.
What is the SMILES notation for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol?
The canonical SMILES for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol is C[C@H]1COCCN1c1cc(C(S)c2ccccn2)nc(Cl)n1.
What is the InChIKey of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol?
The InChIKey is CQHHDFZCLCWLND-XLLULAGJSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-10-9-21-7-6-20(10)13-8-12(18-15(16)19-13)14(22)11-4-2-3-5-17-11/h2-5,8,10,14,22H,6-7,9H2,1H3/t10-,14?/m0/s1.
What are the key properties of [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol?
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol has a molecular weight of 336.85 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-pyridin-2-ylmethanethiol is sourced from PubChem (CID 87543945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).