2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide

C16H23N7O2 — CID 91795524

IUPAC2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NC2CC(c3nnc(CO)n3CC)C2)cn1
InChIInChI=1S/C16H23N7O2/c1-3-17-16-18-7-11(8-19-16)15(25)20-12-5-10(6-12)14-22-21-13(9-24)23(14)4-2/h7-8,10,12,24H,3-6,9H2,1-2H3,(H,20,25)(H,17,18,19)
InChIKeyGGGXTQABWVDXEN-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.69
Rot. Bonds7

About 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide

2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide (PubChem CID 91795524) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide
PubChem CID91795524
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)NC2CC(c3nnc(CO)n3CC)C2)cn1
InChIInChI=1S/C16H23N7O2/c1-3-17-16-18-7-11(8-19-16)15(25)20-12-5-10(6-12)14-22-21-13(9-24)23(14)4-2/h7-8,10,12,24H,3-6,9H2,1-2H3,(H,20,25)(H,17,18,19)
InChIKeyGGGXTQABWVDXEN-UHFFFAOYSA-N
XLogP0.69
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide (CID 91795524) is 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide is CCNc1ncc(C(=O)NC2CC(c3nnc(CO)n3CC)C2)cn1.
What is the InChIKey of 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide?
The InChIKey is GGGXTQABWVDXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-3-17-16-18-7-11(8-19-16)15(25)20-12-5-10(6-12)14-22-21-13(9-24)23(14)4-2/h7-8,10,12,24H,3-6,9H2,1-2H3,(H,20,25)(H,17,18,19).
What are the key properties of 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide?
2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide has a molecular weight of 345.41 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91795524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).