6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine

C20H21ClN4O2 — CID 112864576

IUPAC6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(NCCc3cccc(Cl)c3)ncn2)cc1OC
InChIInChI=1S/C20H21ClN4O2/c1-26-17-7-6-16(11-18(17)27-2)25-20-12-19(23-13-24-20)22-9-8-14-4-3-5-15(21)10-14/h3-7,10-13H,8-9H2,1-2H3,(H2,22,23,24,25)
InChIKeyPEBWJIFYWYHGAC-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.55
Rot. Bonds8

About 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine

6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112864576) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
PubChem CID112864576
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2cc(NCCc3cccc(Cl)c3)ncn2)cc1OC
InChIInChI=1S/C20H21ClN4O2/c1-26-17-7-6-16(11-18(17)27-2)25-20-12-19(23-13-24-20)22-9-8-14-4-3-5-15(21)10-14/h3-7,10-13H,8-9H2,1-2H3,(H2,22,23,24,25)
InChIKeyPEBWJIFYWYHGAC-UHFFFAOYSA-N
XLogP4.55
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861650
4-N-(3,4-dimethoxyphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861116
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488
4-N-(3-chlorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861528
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862476
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862477
4-N-(3,4-dimethoxyphenyl)-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112864034
4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192901
4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112897013
4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874246
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
4-N-(3-chloro-4-methoxyphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80762786

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine (CID 112864576) is 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2cc(NCCc3cccc(Cl)c3)ncn2)cc1OC.
What is the InChIKey of 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is PEBWJIFYWYHGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-26-17-7-6-16(11-18(17)27-2)25-20-12-19(23-13-24-20)22-9-8-14-4-3-5-15(21)10-14/h3-7,10-13H,8-9H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine?
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 384.87 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112864576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).