2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C11H17N3O3S — CID 62402584

IUPAC2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)CCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H17N3O3S/c1-13(2)5-3-6-14-7-4-9(15)12-11(14)18-8-10(16)17/h4,7H,3,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUGZRCHLMHAIKSC-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.37
Rot. Bonds7

About 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62402584) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62402584
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)CCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H17N3O3S/c1-13(2)5-3-6-14-7-4-9(15)12-11(14)18-8-10(16)17/h4,7H,3,5-6,8H2,1-2H3,(H,16,17)
InChIKeyUGZRCHLMHAIKSC-UHFFFAOYSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63315961
2-[1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402942
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
2-[1-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114167625
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403103
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63243473
2-[1-[4-(dimethylamino)phenyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403628
2-[3-[3-(dimethylamino)propyl]-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141711
2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114957567
2-[4-oxo-1-(1,3-thiazol-2-ylmethyl)pyrimidin-2-yl]sulfanylacetic acid
CID 62402575
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
CID 114139519
2-[3-[3-(dimethylamino)propyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79275685

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62402584) is 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CN(C)CCCn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is UGZRCHLMHAIKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-13(2)5-3-6-14-7-4-9(15)12-11(14)18-8-10(16)17/h4,7H,3,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 271.34 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62402584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).