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

C18H24N4O4 — CID 133260459

IUPAC2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc2cc(C)[nH]n2c1=O
InChIInChI=1S/C18H24N4O4/c1-11(2)4-7-26-15-5-6-25-10-14(15)20-17(23)13-9-19-16-8-12(3)21-22(16)18(13)24/h4,8-9,14-15,21H,5-7,10H2,1-3H3,(H,20,23)/t14-,15+/m0/s1
InChIKeyFPYFEPRYPPGQLY-LSDHHAIUSA-N
MW360.41 g/mol
LogP1.20
Rot. Bonds5

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

2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 133260459) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID133260459
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc2cc(C)[nH]n2c1=O
InChIInChI=1S/C18H24N4O4/c1-11(2)4-7-26-15-5-6-25-10-14(15)20-17(23)13-9-19-16-8-12(3)21-22(16)18(13)24/h4,8-9,14-15,21H,5-7,10H2,1-3H3,(H,20,23)/t14-,15+/m0/s1
InChIKeyFPYFEPRYPPGQLY-LSDHHAIUSA-N
XLogP1.20
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 133260459) is 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc2cc(C)[nH]n2c1=O.
What is the InChIKey of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FPYFEPRYPPGQLY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11(2)4-7-26-15-5-6-25-10-14(15)20-17(23)13-9-19-16-8-12(3)21-22(16)18(13)24/h4,8-9,14-15,21H,5-7,10H2,1-3H3,(H,20,23)/t14-,15+/m0/s1.
What are the key properties of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 133260459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).