N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine

C28H48N8 — CID 176837206

IUPACN'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine
SMILESCCN(CCNCCCCCCCCCCCCN1CCN(c2ncccn2)CC1)c1ncccn1
InChIInChI=1S/C28H48N8/c1-2-35(27-30-16-13-17-31-27)22-20-29-15-11-9-7-5-3-4-6-8-10-12-21-34-23-25-36(26-24-34)28-32-18-14-19-33-28/h13-14,16-19,29H,2-12,15,20-26H2,1H3
InChIKeyNWIILSJLSDZOPD-UHFFFAOYSA-N
MW496.75 g/mol
LogP4.41
Rot. Bonds19

About N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine

N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine (PubChem CID 176837206) has the molecular formula C28H48N8 and a molecular weight of 496.75 g/mol. Its IUPAC name is N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine
PubChem CID176837206
Molecular FormulaC28H48N8
Molecular Weight496.75 g/mol
Exact Mass496.40
IUPAC NameN'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine
SMILESCCN(CCNCCCCCCCCCCCCN1CCN(c2ncccn2)CC1)c1ncccn1
InChIInChI=1S/C28H48N8/c1-2-35(27-30-16-13-17-31-27)22-20-29-15-11-9-7-5-3-4-6-8-10-12-21-34-23-25-36(26-24-34)28-32-18-14-19-33-28/h13-14,16-19,29H,2-12,15,20-26H2,1H3
InChIKeyNWIILSJLSDZOPD-UHFFFAOYSA-N
XLogP4.41
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
N,2-dimethyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]propanamide
CID 14622622
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 60853273
N-ethyl-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-amine
CID 170171938
N-(2-methoxyethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 62575110
1-ethyl-3-methyl-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]pyrimidine-2,4-dione
CID 59144900
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
2-[4-(3-methoxypropyl)piperazin-1-yl]pyrimidine
CID 171069544
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-yn-1-amine
CID 62575755
2-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propan-2-amine
CID 55070558
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine (CID 176837206) is N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine is CCN(CCNCCCCCCCCCCCCN1CCN(c2ncccn2)CC1)c1ncccn1.
What is the InChIKey of N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine?
The InChIKey is NWIILSJLSDZOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N8/c1-2-35(27-30-16-13-17-31-27)22-20-29-15-11-9-7-5-3-4-6-8-10-12-21-34-23-25-36(26-24-34)28-32-18-14-19-33-28/h13-14,16-19,29H,2-12,15,20-26H2,1H3.
What are the key properties of N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine?
N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine has a molecular weight of 496.75 g/mol, XLogP of 4.41, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-pyrimidin-2-yl-N-[12-(4-pyrimidin-2-ylpiperazin-1-yl)dodecyl]ethane-1,2-diamine is sourced from PubChem (CID 176837206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).