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

C22H25FN4O2 — CID 112861279

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCCc3ccccc3F)ncn2)cc1OC
InChIInChI=1S/C22H25FN4O2/c1-28-19-8-7-16(13-20(19)29-2)9-11-24-21-14-22(27-15-26-21)25-12-10-17-5-3-4-6-18(17)23/h3-8,13-15H,9-12H2,1-2H3,(H2,24,25,26,27)
InChIKeyRQQAWDZFSDLZAB-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.94
Rot. Bonds10

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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 112861279) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID112861279
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCCc3ccccc3F)ncn2)cc1OC
InChIInChI=1S/C22H25FN4O2/c1-28-19-8-7-16(13-20(19)29-2)9-11-24-21-14-22(27-15-26-21)25-12-10-17-5-3-4-6-18(17)23/h3-8,13-15H,9-12H2,1-2H3,(H2,24,25,26,27)
InChIKeyRQQAWDZFSDLZAB-UHFFFAOYSA-N
XLogP3.94
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859723
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-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860060
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-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861690
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862477
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylpyrimidin-4-amine
CID 61236065
4-N-tert-butyl-6-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861294
6-[2-(2-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109350845
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-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858579

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine (CID 112861279) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine is COc1ccc(CCNc2cc(NCCc3ccccc3F)ncn2)cc1OC.
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is RQQAWDZFSDLZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-28-19-8-7-16(13-20(19)29-2)9-11-24-21-14-22(27-15-26-21)25-12-10-17-5-3-4-6-18(17)23/h3-8,13-15H,9-12H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 396.47 g/mol, XLogP of 3.94, 10 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-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112861279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).