N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide

C13H13N7O2S — CID 24855162

IUPACN-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide
SMILESCC(Cn1c(=S)[nH]c(=O)c2[nH]cnc21)NC(=O)c1ncccn1
InChIInChI=1S/C13H13N7O2S/c1-7(18-12(22)9-14-3-2-4-15-9)5-20-10-8(16-6-17-10)11(21)19-13(20)23/h2-4,6-7H,5H2,1H3,(H,16,17)(H,18,22)(H,19,21,23)
InChIKeyKCYZTORODXQMMU-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.39
Rot. Bonds4

About N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide

N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide (PubChem CID 24855162) has the molecular formula C13H13N7O2S and a molecular weight of 331.36 g/mol. Its IUPAC name is N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide
PubChem CID24855162
Molecular FormulaC13H13N7O2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC NameN-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide
SMILESCC(Cn1c(=S)[nH]c(=O)c2[nH]cnc21)NC(=O)c1ncccn1
InChIInChI=1S/C13H13N7O2S/c1-7(18-12(22)9-14-3-2-4-15-9)5-20-10-8(16-6-17-10)11(21)19-13(20)23/h2-4,6-7H,5H2,1H3,(H,16,17)(H,18,22)(H,19,21,23)
InChIKeyKCYZTORODXQMMU-UHFFFAOYSA-N
XLogP0.39
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide (CID 24855162) is N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide is CC(Cn1c(=S)[nH]c(=O)c2[nH]cnc21)NC(=O)c1ncccn1.
What is the InChIKey of N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide?
The InChIKey is KCYZTORODXQMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2S/c1-7(18-12(22)9-14-3-2-4-15-9)5-20-10-8(16-6-17-10)11(21)19-13(20)23/h2-4,6-7H,5H2,1H3,(H,16,17)(H,18,22)(H,19,21,23).
What are the key properties of N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide?
N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide has a molecular weight of 331.36 g/mol, XLogP of 0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-oxo-2-sulfanylidene-7H-purin-3-yl)propan-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 24855162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).