N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine

C21H28N4 — CID 10854386

IUPACN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine
SMILESc1cnc(NC2CCC(CCN3CCc4ccccc4C3)CC2)nc1
InChIInChI=1S/C21H28N4/c1-2-5-19-16-25(15-11-18(19)4-1)14-10-17-6-8-20(9-7-17)24-21-22-12-3-13-23-21/h1-5,12-13,17,20H,6-11,14-16H2,(H,22,23,24)
InChIKeyBEKYXSCBRPYPCE-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.90
Rot. Bonds5

About N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine (PubChem CID 10854386) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine
PubChem CID10854386
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine
SMILESc1cnc(NC2CCC(CCN3CCc4ccccc4C3)CC2)nc1
InChIInChI=1S/C21H28N4/c1-2-5-19-16-25(15-11-18(19)4-1)14-10-17-6-8-20(9-7-17)24-21-22-12-3-13-23-21/h1-5,12-13,17,20H,6-11,14-16H2,(H,22,23,24)
InChIKeyBEKYXSCBRPYPCE-UHFFFAOYSA-N
XLogP3.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine?
The IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine (CID 10854386) is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine is c1cnc(NC2CCC(CCN3CCc4ccccc4C3)CC2)nc1.
What is the InChIKey of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine?
The InChIKey is BEKYXSCBRPYPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-2-5-19-16-25(15-11-18(19)4-1)14-10-17-6-8-20(9-7-17)24-21-22-12-3-13-23-21/h1-5,12-13,17,20H,6-11,14-16H2,(H,22,23,24).
What are the key properties of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine?
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine has a molecular weight of 336.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 10854386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).