N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine

C20H37N3 — CID 18735804

IUPACN-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine
SMILESCCCCCC(C)N(CCC(C)(C)C)c1ncc(CCC)cn1
InChIInChI=1S/C20H37N3/c1-7-9-10-12-17(3)23(14-13-20(4,5)6)19-21-15-18(11-8-2)16-22-19/h15-17H,7-14H2,1-6H3
InChIKeyNLOWPFDJIHWWLZ-UHFFFAOYSA-N
MW319.54 g/mol
LogP5.64
Rot. Bonds10

About N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine

N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine (PubChem CID 18735804) has the molecular formula C20H37N3 and a molecular weight of 319.54 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine
PubChem CID18735804
Molecular FormulaC20H37N3
Molecular Weight319.54 g/mol
Exact Mass319.30
IUPAC NameN-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine
SMILESCCCCCC(C)N(CCC(C)(C)C)c1ncc(CCC)cn1
InChIInChI=1S/C20H37N3/c1-7-9-10-12-17(3)23(14-13-20(4,5)6)19-21-15-18(11-8-2)16-22-19/h15-17H,7-14H2,1-6H3
InChIKeyNLOWPFDJIHWWLZ-UHFFFAOYSA-N
XLogP5.64
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine?
The IUPAC name of N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine (CID 18735804) is N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine is CCCCCC(C)N(CCC(C)(C)C)c1ncc(CCC)cn1.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine?
The InChIKey is NLOWPFDJIHWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3/c1-7-9-10-12-17(3)23(14-13-20(4,5)6)19-21-15-18(11-8-2)16-22-19/h15-17H,7-14H2,1-6H3.
What are the key properties of N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine?
N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine has a molecular weight of 319.54 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-heptan-2-yl-5-propylpyrimidin-2-amine is sourced from PubChem (CID 18735804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).