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

C20H21ClN4O2 — CID 112897013

IUPAC4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(Nc3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C20H21ClN4O2/c1-26-17-7-6-14(12-18(17)27-2)8-10-22-20-23-11-9-19(25-20)24-16-5-3-4-15(21)13-16/h3-7,9,11-13H,8,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyXKEQIUGMYARTNZ-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.55
Rot. Bonds8

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

4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112897013) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112897013
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(Nc3cccc(Cl)c3)n2)cc1OC
InChIInChI=1S/C20H21ClN4O2/c1-26-17-7-6-14(12-18(17)27-2)8-10-22-20-23-11-9-19(25-20)24-16-5-3-4-15(21)13-16/h3-7,9,11-13H,8,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyXKEQIUGMYARTNZ-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-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897321
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901462
2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922555
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901460
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 112897002
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112901452
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112901448
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112889425
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897039
4-N-(3-chloro-4-methoxyphenyl)-2-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894846

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112897013) is 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1ccc(CCNc2nccc(Nc3cccc(Cl)c3)n2)cc1OC.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is XKEQIUGMYARTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-26-17-7-6-14(12-18(17)27-2)8-10-22-20-23-11-9-19(25-20)24-16-5-3-4-15(21)13-16/h3-7,9,11-13H,8,10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-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 4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112897013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).