N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide

C21H36BrN5O3 — CID 90980326

IUPACN-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(CCN(CCO)CCO)C(=O)C1CCC(CCN(C)c2ncc(Br)cn2)CC1
InChIInChI=1S/C21H36BrN5O3/c1-25(9-10-27(11-13-28)12-14-29)20(30)18-5-3-17(4-6-18)7-8-26(2)21-23-15-19(22)16-24-21/h15-18,28-29H,3-14H2,1-2H3
InChIKeyYWKCDBJRHPCDLJ-UHFFFAOYSA-N
MW486.46 g/mol
LogP1.62
Rot. Bonds12

About N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 90980326) has the molecular formula C21H36BrN5O3 and a molecular weight of 486.46 g/mol. Its IUPAC name is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID90980326
Molecular FormulaC21H36BrN5O3
Molecular Weight486.46 g/mol
Exact Mass485.20
IUPAC NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(CCN(CCO)CCO)C(=O)C1CCC(CCN(C)c2ncc(Br)cn2)CC1
InChIInChI=1S/C21H36BrN5O3/c1-25(9-10-27(11-13-28)12-14-29)20(30)18-5-3-17(4-6-18)7-8-26(2)21-23-15-19(22)16-24-21/h15-18,28-29H,3-14H2,1-2H3
InChIKeyYWKCDBJRHPCDLJ-UHFFFAOYSA-N
XLogP1.62
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide (CID 90980326) is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide is CN(CCN(CCO)CCO)C(=O)C1CCC(CCN(C)c2ncc(Br)cn2)CC1.
What is the InChIKey of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is YWKCDBJRHPCDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BrN5O3/c1-25(9-10-27(11-13-28)12-14-29)20(30)18-5-3-17(4-6-18)7-8-26(2)21-23-15-19(22)16-24-21/h15-18,28-29H,3-14H2,1-2H3.
What are the key properties of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide?
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[2-[(5-bromopyrimidin-2-yl)-methylamino]ethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 90980326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).