N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide

C13H18N4O3S — CID 172676943

IUPACN-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide
SMILESNc1[nH]c(=O)ncc1C#CCNS(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H18N4O3S/c14-12-10(9-15-13(18)17-12)5-4-8-16-21(19,20)11-6-2-1-3-7-11/h9,11,16H,1-3,6-8H2,(H3,14,15,17,18)
InChIKeyJUDCBLODNGWZGD-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.04
Rot. Bonds3

About N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide

N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide (PubChem CID 172676943) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide
PubChem CID172676943
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide
SMILESNc1[nH]c(=O)ncc1C#CCNS(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H18N4O3S/c14-12-10(9-15-13(18)17-12)5-4-8-16-21(19,20)11-6-2-1-3-7-11/h9,11,16H,1-3,6-8H2,(H3,14,15,17,18)
InChIKeyJUDCBLODNGWZGD-UHFFFAOYSA-N
XLogP-0.04
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide?
The IUPAC name of N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide (CID 172676943) is N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide?
The canonical SMILES for N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide is Nc1[nH]c(=O)ncc1C#CCNS(=O)(=O)C1CCCCC1.
What is the InChIKey of N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide?
The InChIKey is JUDCBLODNGWZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c14-12-10(9-15-13(18)17-12)5-4-8-16-21(19,20)11-6-2-1-3-7-11/h9,11,16H,1-3,6-8H2,(H3,14,15,17,18).
What are the key properties of N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide?
N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide has a molecular weight of 310.38 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-ynyl]cyclohexanesulfonamide is sourced from PubChem (CID 172676943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).