4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine

C13H23N3O — CID 59743636

IUPAC4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine
SMILESCOCCCNc1nccc(CC(C)(C)C)n1
InChIInChI=1S/C13H23N3O/c1-13(2,3)10-11-6-8-15-12(16-11)14-7-5-9-17-4/h6,8H,5,7,9-10H2,1-4H3,(H,14,15,16)
InChIKeyVLUHQDQLOGKJKH-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.51
Rot. Bonds6

About 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine

4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine (PubChem CID 59743636) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine
PubChem CID59743636
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine
SMILESCOCCCNc1nccc(CC(C)(C)C)n1
InChIInChI=1S/C13H23N3O/c1-13(2,3)10-11-6-8-15-12(16-11)14-7-5-9-17-4/h6,8H,5,7,9-10H2,1-4H3,(H,14,15,16)
InChIKeyVLUHQDQLOGKJKH-UHFFFAOYSA-N
XLogP2.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.51
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 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine (CID 59743636) is 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine is COCCCNc1nccc(CC(C)(C)C)n1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine?
The InChIKey is VLUHQDQLOGKJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2,3)10-11-6-8-15-12(16-11)14-7-5-9-17-4/h6,8H,5,7,9-10H2,1-4H3,(H,14,15,16).
What are the key properties of 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine?
4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine has a molecular weight of 237.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-N-(3-methoxypropyl)pyrimidin-2-amine is sourced from PubChem (CID 59743636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).