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

C18H25N3O4 — CID 133267808

IUPAC2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc(C2CC2)[nH]c1=O
InChIInChI=1S/C18H25N3O4/c1-11(2)5-8-25-15-6-7-24-10-14(15)20-17(22)13-9-19-16(12-3-4-12)21-18(13)23/h5,9,12,14-15H,3-4,6-8,10H2,1-2H3,(H,20,22)(H,19,21,23)/t14-,15+/m0/s1
InChIKeyMGRVHBWYDPBXJX-LSDHHAIUSA-N
MW347.42 g/mol
LogP1.52
Rot. Bonds6

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

2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 133267808) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID133267808
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc(C2CC2)[nH]c1=O
InChIInChI=1S/C18H25N3O4/c1-11(2)5-8-25-15-6-7-24-10-14(15)20-17(22)13-9-19-16(12-3-4-12)21-18(13)23/h5,9,12,14-15H,3-4,6-8,10H2,1-2H3,(H,20,22)(H,19,21,23)/t14-,15+/m0/s1
InChIKeyMGRVHBWYDPBXJX-LSDHHAIUSA-N
XLogP1.52
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 133267808) is 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is CC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc(C2CC2)[nH]c1=O.
What is the InChIKey of 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is MGRVHBWYDPBXJX-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)5-8-25-15-6-7-24-10-14(15)20-17(22)13-9-19-16(12-3-4-12)21-18(13)23/h5,9,12,14-15H,3-4,6-8,10H2,1-2H3,(H,20,22)(H,19,21,23)/t14-,15+/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 133267808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).