N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide

C12H22N4O2S — CID 4065657

IUPACN-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1CC(=O)NC(SCC(=O)NCCCN(C)C)=N1
InChIInChI=1S/C12H22N4O2S/c1-9-7-10(17)15-12(14-9)19-8-11(18)13-5-4-6-16(2)3/h9H,4-8H2,1-3H3,(H,13,18)(H,14,15,17)
InChIKeyPORMYNCXQUAOJR-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.05
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4065657) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4065657
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC1CC(=O)NC(SCC(=O)NCCCN(C)C)=N1
InChIInChI=1S/C12H22N4O2S/c1-9-7-10(17)15-12(14-9)19-8-11(18)13-5-4-6-16(2)3/h9H,4-8H2,1-3H3,(H,13,18)(H,14,15,17)
InChIKeyPORMYNCXQUAOJR-UHFFFAOYSA-N
XLogP0.05
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 40617398
N-[(2S)-2-hydroxypropyl]-2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 40595577
4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 4081638
(4R)-4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40640677
N-[3-(dimethylamino)propyl]-3-(methyldisulfanyl)propanamide
CID 89390385
N-[3-(dimethylamino)propyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108944300
N-[3-(dimethylamino)propyl]-2-phthalazin-1-ylsulfanylacetamide
CID 6411504
N-[3-(dimethylamino)propyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 5070656
N'-cyclopropyl-N-[3-(dimethylamino)propyl]propanediamide
CID 108940978
N-[3-(dimethylamino)propyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687240
N-[2-(dimethylamino)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 39082404
S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate
CID 40646046

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 4065657) is N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide is CC1CC(=O)NC(SCC(=O)NCCCN(C)C)=N1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PORMYNCXQUAOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-9-7-10(17)15-12(14-9)19-8-11(18)13-5-4-6-16(2)3/h9H,4-8H2,1-3H3,(H,13,18)(H,14,15,17).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 286.40 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4065657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).