N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C16H24N6O4 — CID 91797954

IUPACN-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2ncc(C(=O)N[C@@H]3CCOC[C@H]3OCCN(C)C)c(=O)n2[nH]1
InChIInChI=1S/C16H24N6O4/c1-10-18-16-17-8-11(15(24)22(16)20-10)14(23)19-12-4-6-25-9-13(12)26-7-5-21(2)3/h8,12-13H,4-7,9H2,1-3H3,(H,19,23)(H,17,18,20)/t12-,13-/m1/s1
InChIKeyADBBMAZKFWQMGQ-CHWSQXEVSA-N
MW364.41 g/mol
LogP-0.81
Rot. Bonds6

About N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 91797954) has the molecular formula C16H24N6O4 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID91797954
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC NameN-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2ncc(C(=O)N[C@@H]3CCOC[C@H]3OCCN(C)C)c(=O)n2[nH]1
InChIInChI=1S/C16H24N6O4/c1-10-18-16-17-8-11(15(24)22(16)20-10)14(23)19-12-4-6-25-9-13(12)26-7-5-21(2)3/h8,12-13H,4-7,9H2,1-3H3,(H,19,23)(H,17,18,20)/t12-,13-/m1/s1
InChIKeyADBBMAZKFWQMGQ-CHWSQXEVSA-N
XLogP-0.81
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 91797954) is N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nc2ncc(C(=O)N[C@@H]3CCOC[C@H]3OCCN(C)C)c(=O)n2[nH]1.
What is the InChIKey of N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ADBBMAZKFWQMGQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24N6O4/c1-10-18-16-17-8-11(15(24)22(16)20-10)14(23)19-12-4-6-25-9-13(12)26-7-5-21(2)3/h8,12-13H,4-7,9H2,1-3H3,(H,19,23)(H,17,18,20)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 364.41 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 91797954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).