N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

C13H16N4O3S — CID 56722555

IUPACN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(CCCNC(=O)c2c[nH]c(=O)[nH]c2=O)sc1C
InChIInChI=1S/C13H16N4O3S/c1-7-8(2)21-10(16-7)4-3-5-14-11(18)9-6-15-13(20)17-12(9)19/h6H,3-5H2,1-2H3,(H,14,18)(H2,15,17,19,20)
InChIKeyFNNOSEMIJJDKJA-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.50
Rot. Bonds5

About N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 56722555) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID56722555
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(CCCNC(=O)c2c[nH]c(=O)[nH]c2=O)sc1C
InChIInChI=1S/C13H16N4O3S/c1-7-8(2)21-10(16-7)4-3-5-14-11(18)9-6-15-13(20)17-12(9)19/h6H,3-5H2,1-2H3,(H,14,18)(H2,15,17,19,20)
InChIKeyFNNOSEMIJJDKJA-UHFFFAOYSA-N
XLogP0.50
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 56722555) is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is Cc1nc(CCCNC(=O)c2c[nH]c(=O)[nH]c2=O)sc1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is FNNOSEMIJJDKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7-8(2)21-10(16-7)4-3-5-14-11(18)9-6-15-13(20)17-12(9)19/h6H,3-5H2,1-2H3,(H,14,18)(H2,15,17,19,20).
What are the key properties of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 56722555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).