N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine

C22H31ClN6 — CID 167783270

IUPACN-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine
SMILESCN1CCN(C)C2(CCN(c3cc(NCCc4ccc(Cl)cc4)ncn3)CC2)C1
InChIInChI=1S/C22H31ClN6/c1-27-13-14-28(2)22(16-27)8-11-29(12-9-22)21-15-20(25-17-26-21)24-10-7-18-3-5-19(23)6-4-18/h3-6,15,17H,7-14,16H2,1-2H3,(H,24,25,26)
InChIKeyRXEZZAPUXMWDMR-UHFFFAOYSA-N
MW414.99 g/mol
LogP3.00
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine

N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine (PubChem CID 167783270) has the molecular formula C22H31ClN6 and a molecular weight of 414.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine
PubChem CID167783270
Molecular FormulaC22H31ClN6
Molecular Weight414.99 g/mol
Exact Mass414.23
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine
SMILESCN1CCN(C)C2(CCN(c3cc(NCCc4ccc(Cl)cc4)ncn3)CC2)C1
InChIInChI=1S/C22H31ClN6/c1-27-13-14-28(2)22(16-27)8-11-29(12-9-22)21-15-20(25-17-26-21)24-10-7-18-3-5-19(23)6-4-18/h3-6,15,17H,7-14,16H2,1-2H3,(H,24,25,26)
InChIKeyRXEZZAPUXMWDMR-UHFFFAOYSA-N
XLogP3.00
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.99
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]phenol
CID 154745147
N-[(4-chlorophenyl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856024
6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
N-[2-(2,4-dichlorophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855709
N-[2-(4-chlorophenyl)ethyl]-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868832
6-(azepan-1-yl)-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 112874928
N-[2-(4-fluorophenyl)ethyl]-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112861382
N-[2-(4-chlorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66327633
N-[2-(2,4-dichlorophenyl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856076
6-N-[2-(4-chlorophenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859177
6-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-4-amine
CID 112857039
1-[4-[6-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858398

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine (CID 167783270) is N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine is CN1CCN(C)C2(CCN(c3cc(NCCc4ccc(Cl)cc4)ncn3)CC2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine?
The InChIKey is RXEZZAPUXMWDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6/c1-27-13-14-28(2)22(16-27)8-11-29(12-9-22)21-15-20(25-17-26-21)24-10-7-18-3-5-19(23)6-4-18/h3-6,15,17H,7-14,16H2,1-2H3,(H,24,25,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine?
N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine has a molecular weight of 414.99 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)pyrimidin-4-amine is sourced from PubChem (CID 167783270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).