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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Related Compounds

5-(3-Chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
CID 10927461
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
CID 24778299
5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(2-methoxyphenyl)pyrimidin-4-amine
CID 10309295
4-Chloro-6-(2-Methoxyphenyl)pyrimidin-2-Amine
CID 46861552
5-[4-[3-[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenoxy]propoxy]phenyl]-6-ethylpyrimidine-2,4-diamine;dihydrochloride
CID 60194459
4-[2-Chloro-6-(4,4,4-Trifluorobutoxy)phenyl]-6-Methylpyrimidin-2-Amine
CID 51049656
5-[4-(2,4-Dichloro-benzyloxy)-3-methoxy-phenyl]-6-ethyl-pyrimidine-2,4-diamine
CID 11015286
7-(5-Chloro-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
CID 56659281
5-(3-Chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride
CID 155512559
Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride
CID 155517476
2-[3-[4-[2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]acetic acid;hydrochloride
CID 155518935
4-[3-[4-[2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl]butoxy]phenoxy]butanoic acid;hydrochloride
CID 155529285

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).