heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate

C14H25N3O2 — CID 143703085

IUPACheptane;methyl N-(5-methylpyrimidin-2-yl)carbamate
SMILESCCCCCCC.COC(=O)Nc1ncc(C)cn1
InChIInChI=1S/C7H9N3O2.C7H16/c1-5-3-8-6(9-4-5)10-7(11)12-2;1-3-5-7-6-4-2/h3-4H,1-2H3,(H,8,9,10,11);3-7H2,1-2H3
InChIKeyJTSGSRYPRBAGGT-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.94
Rot. Bonds5

About heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate

heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate (PubChem CID 143703085) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate.

Molecular Properties

Compound Nameheptane;methyl N-(5-methylpyrimidin-2-yl)carbamate
PubChem CID143703085
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameheptane;methyl N-(5-methylpyrimidin-2-yl)carbamate
SMILESCCCCCCC.COC(=O)Nc1ncc(C)cn1
InChIInChI=1S/C7H9N3O2.C7H16/c1-5-3-8-6(9-4-5)10-7(11)12-2;1-3-5-7-6-4-2/h3-4H,1-2H3,(H,8,9,10,11);3-7H2,1-2H3
InChIKeyJTSGSRYPRBAGGT-UHFFFAOYSA-N
XLogP3.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate?
The IUPAC name of heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate (CID 143703085) is heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate.
What is the SMILES notation for heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate?
The canonical SMILES for heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate is CCCCCCC.COC(=O)Nc1ncc(C)cn1.
What is the InChIKey of heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate?
The InChIKey is JTSGSRYPRBAGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2.C7H16/c1-5-3-8-6(9-4-5)10-7(11)12-2;1-3-5-7-6-4-2/h3-4H,1-2H3,(H,8,9,10,11);3-7H2,1-2H3.
What are the key properties of heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate?
heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate has a molecular weight of 267.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;methyl N-(5-methylpyrimidin-2-yl)carbamate is sourced from PubChem (CID 143703085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).