5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride

C25H24Cl2N4O — CID 155527394

IUPAC5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCc2ccccc2OCc2ccccc2)n1
InChIInChI=1S/C25H23ClN4O.ClH/c26-20-11-6-10-19(15-20)23-21(29-25(28)30-24(23)27)14-13-18-9-4-5-12-22(18)31-16-17-7-2-1-3-8-17;/h1-12,15H,13-14,16H2,(H4,27,28,29,30);1H
InChIKeyGRCUZAVAMMAYAT-UHFFFAOYSA-N
MW467.40 g/mol
LogP5.75
Rot. Bonds7

About 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride

5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 155527394) has the molecular formula C25H24Cl2N4O and a molecular weight of 467.40 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride
PubChem CID155527394
Molecular FormulaC25H24Cl2N4O
Molecular Weight467.40 g/mol
Exact Mass466.13
IUPAC Name5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCc2ccccc2OCc2ccccc2)n1
InChIInChI=1S/C25H23ClN4O.ClH/c26-20-11-6-10-19(15-20)23-21(29-25(28)30-24(23)27)14-13-18-9-4-5-12-22(18)31-16-17-7-2-1-3-8-17;/h1-12,15H,13-14,16H2,(H4,27,28,29,30);1H
InChIKeyGRCUZAVAMMAYAT-UHFFFAOYSA-N
XLogP5.75
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride (CID 155527394) is 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride is Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCc2ccccc2OCc2ccccc2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is GRCUZAVAMMAYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O.ClH/c26-20-11-6-10-19(15-20)23-21(29-25(28)30-24(23)27)14-13-18-9-4-5-12-22(18)31-16-17-7-2-1-3-8-17;/h1-12,15H,13-14,16H2,(H4,27,28,29,30);1H.
What are the key properties of 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride?
5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 467.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-[2-(2-phenylmethoxyphenyl)ethyl]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 155527394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).