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

C18H25N3O3 — CID 91770487

IUPAC2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C18H25N3O3/c1-12(2)5-8-24-16-6-7-23-11-15(16)21-18(22)14-9-19-17(20-10-14)13-3-4-13/h5,9-10,13,15-16H,3-4,6-8,11H2,1-2H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyZMDVYASKOJFEDA-CVEARBPZSA-N
MW331.42 g/mol
LogP2.22
Rot. Bonds6

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

2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide (PubChem CID 91770487) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
PubChem CID91770487
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C18H25N3O3/c1-12(2)5-8-24-16-6-7-23-11-15(16)21-18(22)14-9-19-17(20-10-14)13-3-4-13/h5,9-10,13,15-16H,3-4,6-8,11H2,1-2H3,(H,21,22)/t15-,16+/m1/s1
InChIKeyZMDVYASKOJFEDA-CVEARBPZSA-N
XLogP2.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 133266293
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
2-cyclopropyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 133267808
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 133268819
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 91769067
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
CID 133267850
3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
CID 91786755
2-cyclopropyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 91772398
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
CID 91777302
2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide
CID 90647424

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide (CID 91770487) is 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc(C2CC2)nc1.
What is the InChIKey of 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is ZMDVYASKOJFEDA-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)5-8-24-16-6-7-23-11-15(16)21-18(22)14-9-19-17(20-10-14)13-3-4-13/h5,9-10,13,15-16H,3-4,6-8,11H2,1-2H3,(H,21,22)/t15-,16+/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide?
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91770487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).