2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C16H22N4O2S — CID 119631641

IUPAC2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCCC3CN)[nH]c(=O)c2c1C
InChIInChI=1S/C16H22N4O2S/c1-9-10(2)23-16-14(9)15(22)18-12(19-16)5-6-13(21)20-7-3-4-11(20)8-17/h11H,3-8,17H2,1-2H3,(H,18,19,22)
InChIKeyMOYZPXVOPDHEAD-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.48
Rot. Bonds4

About 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 119631641) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID119631641
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCC(=O)N3CCCC3CN)[nH]c(=O)c2c1C
InChIInChI=1S/C16H22N4O2S/c1-9-10(2)23-16-14(9)15(22)18-12(19-16)5-6-13(21)20-7-3-4-11(20)8-17/h11H,3-8,17H2,1-2H3,(H,18,19,22)
InChIKeyMOYZPXVOPDHEAD-UHFFFAOYSA-N
XLogP1.48
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47993878
2-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119468151
2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7247210
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818
5,6-dimethyl-2-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 119577132
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
2-[3-(3,3-dimethylmorpholin-4-yl)-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 75418821
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
CID 64918600
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
2-[[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55805198
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
CID 127319719

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 119631641) is 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCC(=O)N3CCCC3CN)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MOYZPXVOPDHEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-9-10(2)23-16-14(9)15(22)18-12(19-16)5-6-13(21)20-7-3-4-11(20)8-17/h11H,3-8,17H2,1-2H3,(H,18,19,22).
What are the key properties of 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 334.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 119631641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).