N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine

C12H21N5 — CID 10198583

IUPACN'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCCNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C12H21N5/c13-6-8-15-12-14-7-5-11(16-12)17-9-3-1-2-4-10-17/h5,7H,1-4,6,8-10,13H2,(H,14,15,16)
InChIKeyJCUKFHHQQDCCBU-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.23
Rot. Bonds4

About N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine

N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 10198583) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
PubChem CID10198583
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC NameN'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
SMILESNCCNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C12H21N5/c13-6-8-15-12-14-7-5-11(16-12)17-9-3-1-2-4-10-17/h5,7H,1-4,6,8-10,13H2,(H,14,15,16)
InChIKeyJCUKFHHQQDCCBU-UHFFFAOYSA-N
XLogP1.23
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine (CID 10198583) is N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine is NCCNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?
The InChIKey is JCUKFHHQQDCCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c13-6-8-15-12-14-7-5-11(16-12)17-9-3-1-2-4-10-17/h5,7H,1-4,6,8-10,13H2,(H,14,15,16).
What are the key properties of N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?
N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 235.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(azepan-1-yl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 10198583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).