2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine

C12H21N5O — CID 94672451

IUPAC2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine
SMILESCOCCNc1ccnc(N2CCCNCC2)n1
InChIInChI=1S/C12H21N5O/c1-18-10-7-14-11-3-5-15-12(16-11)17-8-2-4-13-6-9-17/h3,5,13H,2,4,6-10H2,1H3,(H,14,15,16)
InChIKeyDFJFYBBNKQOHFM-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.33
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine

2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine (PubChem CID 94672451) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine
PubChem CID94672451
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine
SMILESCOCCNc1ccnc(N2CCCNCC2)n1
InChIInChI=1S/C12H21N5O/c1-18-10-7-14-11-3-5-15-12(16-11)17-8-2-4-13-6-9-17/h3,5,13H,2,4,6-10H2,1H3,(H,14,15,16)
InChIKeyDFJFYBBNKQOHFM-UHFFFAOYSA-N
XLogP0.33
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine (CID 94672451) is 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine is COCCNc1ccnc(N2CCCNCC2)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine?
The InChIKey is DFJFYBBNKQOHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-18-10-7-14-11-3-5-15-12(16-11)17-8-2-4-13-6-9-17/h3,5,13H,2,4,6-10H2,1H3,(H,14,15,16).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine?
2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine has a molecular weight of 251.33 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2-methoxyethyl)pyrimidin-4-amine is sourced from PubChem (CID 94672451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).