1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione

C16H22N4O2S — CID 129334637

IUPAC1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione
SMILESCn1cc(CN(Cc2ccsc2)[C@H]2CCNC2)c(=O)n(C)c1=O
InChIInChI=1S/C16H22N4O2S/c1-18-9-13(15(21)19(2)16(18)22)10-20(14-3-5-17-7-14)8-12-4-6-23-11-12/h4,6,9,11,14,17H,3,5,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyHKNQBQOOUNULIG-AWEZNQCLSA-N
MW334.45 g/mol
LogP0.51
Rot. Bonds5

About 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione (PubChem CID 129334637) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione
PubChem CID129334637
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione
SMILESCn1cc(CN(Cc2ccsc2)[C@H]2CCNC2)c(=O)n(C)c1=O
InChIInChI=1S/C16H22N4O2S/c1-18-9-13(15(21)19(2)16(18)22)10-20(14-3-5-17-7-14)8-12-4-6-23-11-12/h4,6,9,11,14,17H,3,5,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyHKNQBQOOUNULIG-AWEZNQCLSA-N
XLogP0.51
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[[1-benzofuran-2-ylmethyl(pyrrolidin-3-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 128997145
5-[[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-[(3S)-pyrrolidin-3-yl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 129324018
N-methyl-N-[(3S)-pyrrolidin-3-yl]-2-thiophen-3-ylacetamide
CID 71641161
4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736864
N-methyl-N-piperidin-4-yl-2-thiophen-3-ylacetamide;hydrochloride
CID 71641436
N-piperidin-4-yl-N-propyl-2-thiophen-3-ylacetamide
CID 60806077
N-methyl-N-piperidin-3-yl-2-thiophen-3-ylacetamide;hydrochloride
CID 71641261
N-cyclopropyl-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
CID 63006718
N-[(4-iodophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 65478755
2-[azepan-4-yl(methyl)amino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 104979626
3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
CID 120839548
N-methyl-2-piperidin-4-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 61029974

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione (CID 129334637) is 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione is Cn1cc(CN(Cc2ccsc2)[C@H]2CCNC2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione?
The InChIKey is HKNQBQOOUNULIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-18-9-13(15(21)19(2)16(18)22)10-20(14-3-5-17-7-14)8-12-4-6-23-11-12/h4,6,9,11,14,17H,3,5,7-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione has a molecular weight of 334.45 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[[(3S)-pyrrolidin-3-yl]-(thiophen-3-ylmethyl)amino]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 129334637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).