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

C21H23FN4O2 — CID 112859723

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCc3ccc(F)cc3)ncn2)cc1OC
InChIInChI=1S/C21H23FN4O2/c1-27-18-8-5-15(11-19(18)28-2)9-10-23-20-12-21(26-14-25-20)24-13-16-3-6-17(22)7-4-16/h3-8,11-12,14H,9-10,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyBOXYEPHZJAPMHQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.90
Rot. Bonds9

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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 112859723) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
PubChem CID112859723
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCc3ccc(F)cc3)ncn2)cc1OC
InChIInChI=1S/C21H23FN4O2/c1-27-18-8-5-15(11-19(18)28-2)9-10-23-20-12-21(26-14-25-20)24-13-16-3-6-17(22)7-4-16/h3-8,11-12,14H,9-10,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyBOXYEPHZJAPMHQ-UHFFFAOYSA-N
XLogP3.90
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860212
6-N-[2-(4-fluorophenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860201
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861690
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
6-N-[2-(4-fluorophenyl)ethyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860060
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861279
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112862461
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858579
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylpyrimidin-4-amine
CID 61236065
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862476

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine (CID 112859723) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine is COc1ccc(CCNc2cc(NCc3ccc(F)cc3)ncn2)cc1OC.
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is BOXYEPHZJAPMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-27-18-8-5-15(11-19(18)28-2)9-10-23-20-12-21(26-14-25-20)24-13-16-3-6-17(22)7-4-16/h3-8,11-12,14H,9-10,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 382.44 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112859723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).