N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide

C14H17N3O3S — CID 146144823

IUPACN-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide
SMILESC#CC1(S(=O)(=O)NC(=O)c2cnc(C)nc2C(C)C)CC1
InChIInChI=1S/C14H17N3O3S/c1-5-14(6-7-14)21(19,20)17-13(18)11-8-15-10(4)16-12(11)9(2)3/h1,8-9H,6-7H2,2-4H3,(H,17,18)
InChIKeyJUTUBXONKASSNW-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.13
Rot. Bonds4

About N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide

N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 146144823) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide
PubChem CID146144823
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide
SMILESC#CC1(S(=O)(=O)NC(=O)c2cnc(C)nc2C(C)C)CC1
InChIInChI=1S/C14H17N3O3S/c1-5-14(6-7-14)21(19,20)17-13(18)11-8-15-10(4)16-12(11)9(2)3/h1,8-9H,6-7H2,2-4H3,(H,17,18)
InChIKeyJUTUBXONKASSNW-UHFFFAOYSA-N
XLogP1.13
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide (CID 146144823) is N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide is C#CC1(S(=O)(=O)NC(=O)c2cnc(C)nc2C(C)C)CC1.
What is the InChIKey of N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is JUTUBXONKASSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-5-14(6-7-14)21(19,20)17-13(18)11-8-15-10(4)16-12(11)9(2)3/h1,8-9H,6-7H2,2-4H3,(H,17,18).
What are the key properties of N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide?
N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 307.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethynylcyclopropyl)sulfonyl-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 146144823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).