(3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine

C12H16ClN3OS — CID 62707601

IUPAC(3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CSCC2
InChIInChI=1S/C12H16ClN3OS/c1-8-6-17-4-3-16(8)11-9-7-18-5-2-10(9)14-12(13)15-11/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyVSWOUPGJRIRGLM-QMMMGPOBSA-N
MW285.80 g/mol
LogP2.14
Rot. Bonds1

About (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine

(3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine (PubChem CID 62707601) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine
PubChem CID62707601
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name(3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1CSCC2
InChIInChI=1S/C12H16ClN3OS/c1-8-6-17-4-3-16(8)11-9-7-18-5-2-10(9)14-12(13)15-11/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyVSWOUPGJRIRGLM-QMMMGPOBSA-N
XLogP2.14
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine (CID 62707601) is (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine is C[C@H]1COCCN1c1nc(Cl)nc2c1CSCC2.
What is the InChIKey of (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine?
The InChIKey is VSWOUPGJRIRGLM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-8-6-17-4-3-16(8)11-9-7-18-5-2-10(9)14-12(13)15-11/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine?
(3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine has a molecular weight of 285.80 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloro-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-yl)-3-methylmorpholine is sourced from PubChem (CID 62707601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).