3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide

C21H26N4O2S — CID 97185237

IUPAC3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide
SMILESCc1sc2nc(CCC(=O)N(C)[C@H](c3cccnc3)C(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C21H26N4O2S/c1-12(2)19(15-7-6-10-22-11-15)25(5)17(26)9-8-16-23-20(27)18-13(3)14(4)28-21(18)24-16/h6-7,10-12,19H,8-9H2,1-5H3,(H,23,24,27)/t19-/m0/s1
InChIKeyPAEKQXXFKKLGTG-IBGZPJMESA-N
MW398.53 g/mol
LogP3.78
Rot. Bonds6

About 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide

3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide (PubChem CID 97185237) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide
PubChem CID97185237
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide
SMILESCc1sc2nc(CCC(=O)N(C)[C@H](c3cccnc3)C(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C21H26N4O2S/c1-12(2)19(15-7-6-10-22-11-15)25(5)17(26)9-8-16-23-20(27)18-13(3)14(4)28-21(18)24-16/h6-7,10-12,19H,8-9H2,1-5H3,(H,23,24,27)/t19-/m0/s1
InChIKeyPAEKQXXFKKLGTG-IBGZPJMESA-N
XLogP3.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1R)-2-methyl-1-pyridin-3-ylpropyl]propanamide
CID 97185236
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 47988126
N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886753
N-ethyl-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(1-pyridin-3-ylethyl)propanamide
CID 86958567
(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367117
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
1-(3-fluorophenoxy)propan-2-yl 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoate
CID 86904845
N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86932668
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654805
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide (CID 97185237) is 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide is Cc1sc2nc(CCC(=O)N(C)[C@H](c3cccnc3)C(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide?
The InChIKey is PAEKQXXFKKLGTG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-12(2)19(15-7-6-10-22-11-15)25(5)17(26)9-8-16-23-20(27)18-13(3)14(4)28-21(18)24-16/h6-7,10-12,19H,8-9H2,1-5H3,(H,23,24,27)/t19-/m0/s1.
What are the key properties of 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide?
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide has a molecular weight of 398.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-methyl-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]propanamide is sourced from PubChem (CID 97185237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).