N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide

C16H23N3O3 — CID 71481597

IUPACN-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide
SMILESC=CC(OC)[C@@H](O)[C@H](C)/C=C(/C)CNC(=O)c1ncccn1
InChIInChI=1S/C16H23N3O3/c1-5-13(22-4)14(20)12(3)9-11(2)10-19-16(21)15-17-7-6-8-18-15/h5-9,12-14,20H,1,10H2,2-4H3,(H,19,21)/b11-9-/t12-,13?,14+/m1/s1
InChIKeyJDPXWGMPWUVDBY-DVNJBUIKSA-N
MW305.38 g/mol
LogP1.35
Rot. Bonds8

About N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide

N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide (PubChem CID 71481597) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide
PubChem CID71481597
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide
SMILESC=CC(OC)[C@@H](O)[C@H](C)/C=C(/C)CNC(=O)c1ncccn1
InChIInChI=1S/C16H23N3O3/c1-5-13(22-4)14(20)12(3)9-11(2)10-19-16(21)15-17-7-6-8-18-15/h5-9,12-14,20H,1,10H2,2-4H3,(H,19,21)/b11-9-/t12-,13?,14+/m1/s1
InChIKeyJDPXWGMPWUVDBY-DVNJBUIKSA-N
XLogP1.35
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.35
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 N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide (CID 71481597) is N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide is C=CC(OC)[C@@H](O)[C@H](C)/C=C(/C)CNC(=O)c1ncccn1.
What is the InChIKey of N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide?
The InChIKey is JDPXWGMPWUVDBY-DVNJBUIKSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-5-13(22-4)14(20)12(3)9-11(2)10-19-16(21)15-17-7-6-8-18-15/h5-9,12-14,20H,1,10H2,2-4H3,(H,19,21)/b11-9-/t12-,13?,14+/m1/s1.
What are the key properties of N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide?
N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 71481597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).