4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine

C22H26N4O3 — CID 112874246

IUPAC4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1cccc(CCNc2cc(Nc3ccc(OC)c(OC)c3)nc(C)n2)c1
InChIInChI=1S/C22H26N4O3/c1-15-24-21(23-11-10-16-6-5-7-18(12-16)27-2)14-22(25-15)26-17-8-9-19(28-3)20(13-17)29-4/h5-9,12-14H,10-11H2,1-4H3,(H2,23,24,25,26)
InChIKeyNKHLAKLEJHVABG-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.21
Rot. Bonds9

About 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine

4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112874246) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112874246
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCOc1cccc(CCNc2cc(Nc3ccc(OC)c(OC)c3)nc(C)n2)c1
InChIInChI=1S/C22H26N4O3/c1-15-24-21(23-11-10-16-6-5-7-18(12-16)27-2)14-22(25-15)26-17-8-9-19(28-3)20(13-17)29-4/h5-9,12-14H,10-11H2,1-4H3,(H2,23,24,25,26)
InChIKeyNKHLAKLEJHVABG-UHFFFAOYSA-N
XLogP4.21
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-chlorophenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874228
4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861650
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874245
6-N-[2-(3-methoxyphenyl)ethyl]-2-methyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112874243
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112876724
4-N-(3,4-dimethoxyphenyl)-2-methyl-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871871
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
4-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 107855538
4-N-(3-chloro-2-methylphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874229
4-N-(3,4-dimethoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80748315
4-N-(4-methoxyphenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875784
6-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112874289

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine (CID 112874246) is 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is COc1cccc(CCNc2cc(Nc3ccc(OC)c(OC)c3)nc(C)n2)c1.
What is the InChIKey of 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is NKHLAKLEJHVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-24-21(23-11-10-16-6-5-7-18(12-16)27-2)14-22(25-15)26-17-8-9-19(28-3)20(13-17)29-4/h5-9,12-14H,10-11H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 394.48 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112874246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).