4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C10H12N4O5S — CID 43352647

IUPAC4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC(=O)NC(N)=O)c1C(=O)O
InChIInChI=1S/C10H12N4O5S/c1-4-6(8(16)17)7(14-10(19)12-4)20-3-2-5(15)13-9(11)18/h2-3H2,1H3,(H,16,17)(H,12,14,19)(H3,11,13,15,18)
InChIKeyQKHMGVYJBGKGKE-UHFFFAOYSA-N
MW300.30 g/mol
LogP-0.55
Rot. Bonds5

About 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43352647) has the molecular formula C10H12N4O5S and a molecular weight of 300.30 g/mol. Its IUPAC name is 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43352647
Molecular FormulaC10H12N4O5S
Molecular Weight300.30 g/mol
Exact Mass300.05
IUPAC Name4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC(=O)NC(N)=O)c1C(=O)O
InChIInChI=1S/C10H12N4O5S/c1-4-6(8(16)17)7(14-10(19)12-4)20-3-2-5(15)13-9(11)18/h2-3H2,1H3,(H,16,17)(H,12,14,19)(H3,11,13,15,18)
InChIKeyQKHMGVYJBGKGKE-UHFFFAOYSA-N
XLogP-0.55
TPSA155.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43352647) is 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCC(=O)NC(N)=O)c1C(=O)O.
What is the InChIKey of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is QKHMGVYJBGKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5S/c1-4-6(8(16)17)7(14-10(19)12-4)20-3-2-5(15)13-9(11)18/h2-3H2,1H3,(H,16,17)(H,12,14,19)(H3,11,13,15,18).
What are the key properties of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 300.30 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43352647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).