N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H21N5O3 — CID 91762580

IUPACN-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1OCC1CCC1)c1nc2ncccn2n1
InChIInChI=1S/C16H21N5O3/c22-15(14-19-16-17-6-2-7-21(16)20-14)18-12-5-8-23-10-13(12)24-9-11-3-1-4-11/h2,6-7,11-13H,1,3-5,8-10H2,(H,18,22)/t12-,13-/m1/s1
InChIKeyZYWPHIWHXWLENE-CHWSQXEVSA-N
MW331.38 g/mol
LogP0.83
Rot. Bonds5

About N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 91762580) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID91762580
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC NameN-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@@H]1CCOC[C@H]1OCC1CCC1)c1nc2ncccn2n1
InChIInChI=1S/C16H21N5O3/c22-15(14-19-16-17-6-2-7-21(16)20-14)18-12-5-8-23-10-13(12)24-9-11-3-1-4-11/h2,6-7,11-13H,1,3-5,8-10H2,(H,18,22)/t12-,13-/m1/s1
InChIKeyZYWPHIWHXWLENE-CHWSQXEVSA-N
XLogP0.83
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 91762580) is N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(N[C@@H]1CCOC[C@H]1OCC1CCC1)c1nc2ncccn2n1.
What is the InChIKey of N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ZYWPHIWHXWLENE-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H21N5O3/c22-15(14-19-16-17-6-2-7-21(16)20-14)18-12-5-8-23-10-13(12)24-9-11-3-1-4-11/h2,6-7,11-13H,1,3-5,8-10H2,(H,18,22)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(cyclobutylmethoxy)oxan-4-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 91762580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).