2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide

C12H19N5O3S — CID 135512079

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C12H19N5O3S/c1-7(2)3-4-14-11(20)16-10(19)6-21-12-15-8(13)5-9(18)17-12/h5,7H,3-4,6H2,1-2H3,(H3,13,15,17,18)(H2,14,16,19,20)
InChIKeyUNNWABPBYVXCKF-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.32
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 135512079) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID135512079
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C12H19N5O3S/c1-7(2)3-4-14-11(20)16-10(19)6-21-12-15-8(13)5-9(18)17-12/h5,7H,3-4,6H2,1-2H3,(H3,13,15,17,18)(H2,14,16,19,20)
InChIKeyUNNWABPBYVXCKF-UHFFFAOYSA-N
XLogP0.32
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 135625140
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135424164
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4,5,6-pentabromophenyl)acetamide
CID 135460097
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 79126761
2-(3-aminopyrazin-2-yl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 106678468
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 135990153
ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
CID 135450758
N-(3-methylbutyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135634815
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 135449653
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 9143912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide (CID 135512079) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is UNNWABPBYVXCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-7(2)3-4-14-11(20)16-10(19)6-21-12-15-8(13)5-9(18)17-12/h5,7H,3-4,6H2,1-2H3,(H3,13,15,17,18)(H2,14,16,19,20).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 313.38 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 135512079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).