6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine

C21H23FN4O3 — CID 112872420

IUPAC6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1cc(Nc2cc(NCc3ccccc3F)nc(C)n2)cc(OC)c1OC
InChIInChI=1S/C21H23FN4O3/c1-13-24-19(23-12-14-7-5-6-8-16(14)22)11-20(25-13)26-15-9-17(27-2)21(29-4)18(10-15)28-3/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyRTVDCDWWADVFTE-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.31
Rot. Bonds8

About 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine

6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 112872420) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
PubChem CID112872420
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1cc(Nc2cc(NCc3ccccc3F)nc(C)n2)cc(OC)c1OC
InChIInChI=1S/C21H23FN4O3/c1-13-24-19(23-12-14-7-5-6-8-16(14)22)11-20(25-13)26-15-9-17(27-2)21(29-4)18(10-15)28-3/h5-11H,12H2,1-4H3,(H2,23,24,25,26)
InChIKeyRTVDCDWWADVFTE-UHFFFAOYSA-N
XLogP4.31
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(2-fluorophenyl)-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112877851
4-N-(2,5-dimethoxyphenyl)-6-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872394
6-N-(furan-2-ylmethyl)-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112871463
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112872409
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872842
6-N-[(2-methoxyphenyl)methyl]-2-methyl-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112872828
4-N-[(2-methoxyphenyl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80770615
2-N-[(2-fluorophenyl)methyl]-4-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112917419
4-N-(2,4-dichlorophenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872879
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(2-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874149
4-N-(3-fluorophenyl)-2-methyl-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871761
4-N-[(2-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112917280

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine (CID 112872420) is 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine is COc1cc(Nc2cc(NCc3ccccc3F)nc(C)n2)cc(OC)c1OC.
What is the InChIKey of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is RTVDCDWWADVFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-13-24-19(23-12-14-7-5-6-8-16(14)22)11-20(25-13)26-15-9-17(27-2)21(29-4)18(10-15)28-3/h5-11H,12H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine?
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 398.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112872420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).