5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine

C14H24IN5 — CID 116648245

IUPAC5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESNCCCCCN1CCCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C14H24IN5/c15-13-11-17-14(18-12-13)20-8-4-7-19(9-10-20)6-3-1-2-5-16/h11-12H,1-10,16H2
InChIKeySTODPRIPKCBHKM-UHFFFAOYSA-N
MW389.29 g/mol
LogP1.72
Rot. Bonds6

About 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine

5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 116648245) has the molecular formula C14H24IN5 and a molecular weight of 389.29 g/mol. Its IUPAC name is 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID116648245
Molecular FormulaC14H24IN5
Molecular Weight389.29 g/mol
Exact Mass389.11
IUPAC Name5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESNCCCCCN1CCCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C14H24IN5/c15-13-11-17-14(18-12-13)20-8-4-7-19(9-10-20)6-3-1-2-5-16/h11-12H,1-10,16H2
InChIKeySTODPRIPKCBHKM-UHFFFAOYSA-N
XLogP1.72
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine (CID 116648245) is 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine is NCCCCCN1CCCN(c2ncc(I)cn2)CC1.
What is the InChIKey of 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is STODPRIPKCBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24IN5/c15-13-11-17-14(18-12-13)20-8-4-7-19(9-10-20)6-3-1-2-5-16/h11-12H,1-10,16H2.
What are the key properties of 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine?
5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 389.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-iodopyrimidin-2-yl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 116648245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).