(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine

C12H13Cl2N3OS — CID 164581544

IUPAC(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(Cl)nc2c(CCl)csc12
InChIInChI=1S/C12H13Cl2N3OS/c1-7-5-18-3-2-17(7)11-10-9(15-12(14)16-11)8(4-13)6-19-10/h6-7H,2-5H2,1H3/t7-/m1/s1
InChIKeyCCLGTLRRTAGSJK-SSDOTTSWSA-N
MW318.23 g/mol
LogP3.31
Rot. Bonds2

About (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 164581544) has the molecular formula C12H13Cl2N3OS and a molecular weight of 318.23 g/mol. Its IUPAC name is (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID164581544
Molecular FormulaC12H13Cl2N3OS
Molecular Weight318.23 g/mol
Exact Mass317.02
IUPAC Name(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(Cl)nc2c(CCl)csc12
InChIInChI=1S/C12H13Cl2N3OS/c1-7-5-18-3-2-17(7)11-10-9(15-12(14)16-11)8(4-13)6-19-10/h6-7H,2-5H2,1H3/t7-/m1/s1
InChIKeyCCLGTLRRTAGSJK-SSDOTTSWSA-N
XLogP3.31
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175769929
4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 175333259
N-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-7-yl]-N-propan-2-ylmethanesulfonamide
CID 172825803
(3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 164581492
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 72570064
(3S)-4-(2-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829517
(3S)-4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829505
methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate
CID 164581460
(3R)-4-[2-chloro-6-methyl-7-(2-methylsulfonylpropan-2-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581416
(3R)-3-methyl-4-[7-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 164581572
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
CID 58222500

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine (CID 164581544) is (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(Cl)nc2c(CCl)csc12.
What is the InChIKey of (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is CCLGTLRRTAGSJK-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS/c1-7-5-18-3-2-17(7)11-10-9(15-12(14)16-11)8(4-13)6-19-10/h6-7H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 318.23 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 164581544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).