2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H19N5O3S — CID 134702117

IUPAC2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(OC)nc(NCCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C16H19N5O3S/c1-8-9(2)25-15-13(8)14(22)18-10(19-15)5-6-17-16-20-11(23-3)7-12(21-16)24-4/h7H,5-6H2,1-4H3,(H,17,20,21)(H,18,19,22)
InChIKeyXAIZWXBKBRGHSE-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.06
Rot. Bonds6

About 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 134702117) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID134702117
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(OC)nc(NCCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1
InChIInChI=1S/C16H19N5O3S/c1-8-9(2)25-15-13(8)14(22)18-10(19-15)5-6-17-16-20-11(23-3)7-12(21-16)24-4/h7H,5-6H2,1-4H3,(H,17,20,21)(H,18,19,22)
InChIKeyXAIZWXBKBRGHSE-UHFFFAOYSA-N
XLogP2.06
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131950554
2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131946845
5,6-dimethyl-2-[(3-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 103864801
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 47988126
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
N-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
CID 118766728
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 134702117) is 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cc(OC)nc(NCCc2nc3sc(C)c(C)c3c(=O)[nH]2)n1.
What is the InChIKey of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XAIZWXBKBRGHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-8-9(2)25-15-13(8)14(22)18-10(19-15)5-6-17-16-20-11(23-3)7-12(21-16)24-4/h7H,5-6H2,1-4H3,(H,17,20,21)(H,18,19,22).
What are the key properties of 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 361.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 134702117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).