3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine

C13H23N5 — CID 61225492

IUPAC3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1cc(N2CCCN(CCCN)CC2)ncn1
InChIInChI=1S/C13H23N5/c1-12-10-13(16-11-15-12)18-7-3-6-17(8-9-18)5-2-4-14/h10-11H,2-9,14H2,1H3
InChIKeyYDQRSEQKQSJSRN-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.65
Rot. Bonds4

About 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine

3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 61225492) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID61225492
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1cc(N2CCCN(CCCN)CC2)ncn1
InChIInChI=1S/C13H23N5/c1-12-10-13(16-11-15-12)18-7-3-6-17(8-9-18)5-2-4-14/h10-11H,2-9,14H2,1H3
InChIKeyYDQRSEQKQSJSRN-UHFFFAOYSA-N
XLogP0.65
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 61225492) is 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine is Cc1cc(N2CCCN(CCCN)CC2)ncn1.
What is the InChIKey of 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is YDQRSEQKQSJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-12-10-13(16-11-15-12)18-7-3-6-17(8-9-18)5-2-4-14/h10-11H,2-9,14H2,1H3.
What are the key properties of 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine?
3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 249.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 61225492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).