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

C16H23N3O3 — CID 91772333

IUPAC4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cncnc1C
InChIInChI=1S/C16H23N3O3/c1-11(2)4-7-22-15-9-21-6-5-14(15)19-16(20)13-8-17-10-18-12(13)3/h4,8,10,14-15H,5-7,9H2,1-3H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyRIRBBHPDSKSKDE-HUUCEWRRSA-N
MW305.38 g/mol
LogP1.66
Rot. Bonds5

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

4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide (PubChem CID 91772333) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide
PubChem CID91772333
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cncnc1C
InChIInChI=1S/C16H23N3O3/c1-11(2)4-7-22-15-9-21-6-5-14(15)19-16(20)13-8-17-10-18-12(13)3/h4,8,10,14-15H,5-7,9H2,1-3H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyRIRBBHPDSKSKDE-HUUCEWRRSA-N
XLogP1.66
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide (CID 91772333) is 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide is CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cncnc1C.
What is the InChIKey of 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide?
The InChIKey is RIRBBHPDSKSKDE-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11(2)4-7-22-15-9-21-6-5-14(15)19-16(20)13-8-17-10-18-12(13)3/h4,8,10,14-15H,5-7,9H2,1-3H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide?
4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91772333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).