2-(4-heptoxyphenyl)pyrimidine-5-carboxamide

C18H23N3O2 — CID 14745788

IUPAC2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
SMILESCCCCCCCOc1ccc(-c2ncc(C(N)=O)cn2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)18-20-12-15(13-21-18)17(19)22/h7-10,12-13H,2-6,11H2,1H3,(H2,19,22)
InChIKeyJIVGRBQVZNFWGF-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.59
Rot. Bonds9

About 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide

2-(4-heptoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 14745788) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
PubChem CID14745788
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
SMILESCCCCCCCOc1ccc(-c2ncc(C(N)=O)cn2)cc1
InChIInChI=1S/C18H23N3O2/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)18-20-12-15(13-21-18)17(19)22/h7-10,12-13H,2-6,11H2,1H3,(H2,19,22)
InChIKeyJIVGRBQVZNFWGF-UHFFFAOYSA-N
XLogP3.59
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
CID 139641868
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 23180688

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide (CID 14745788) is 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide is CCCCCCCOc1ccc(-c2ncc(C(N)=O)cn2)cc1.
What is the InChIKey of 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is JIVGRBQVZNFWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-2-3-4-5-6-11-23-16-9-7-14(8-10-16)18-20-12-15(13-21-18)17(19)22/h7-10,12-13H,2-6,11H2,1H3,(H2,19,22).
What are the key properties of 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide?
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 14745788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).