5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine

C32H29FN4O2 — CID 66759041

IUPAC5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2)c(C)cc1Nc1ncc(F)c(Nc2cc(C)c(-c3ccccc3)cc2OC)n1
InChIInChI=1S/C32H29FN4O2/c1-20-15-27(29(38-3)17-24(20)22-11-7-5-8-12-22)35-31-26(33)19-34-32(37-31)36-28-16-21(2)25(18-30(28)39-4)23-13-9-6-10-14-23/h5-19H,1-4H3,(H2,34,35,36,37)
InChIKeyMUJUPOOUAKVAJM-UHFFFAOYSA-N
MW520.61 g/mol
LogP8.07
Rot. Bonds8

About 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine

5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine (PubChem CID 66759041) has the molecular formula C32H29FN4O2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
PubChem CID66759041
Molecular FormulaC32H29FN4O2
Molecular Weight520.61 g/mol
Exact Mass520.23
IUPAC Name5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2)c(C)cc1Nc1ncc(F)c(Nc2cc(C)c(-c3ccccc3)cc2OC)n1
InChIInChI=1S/C32H29FN4O2/c1-20-15-27(29(38-3)17-24(20)22-11-7-5-8-12-22)35-31-26(33)19-34-32(37-31)36-28-16-21(2)25(18-30(28)39-4)23-13-9-6-10-14-23/h5-19H,1-4H3,(H2,34,35,36,37)
InChIKeyMUJUPOOUAKVAJM-UHFFFAOYSA-N
XLogP8.07
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine (CID 66759041) is 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine is COc1cc(-c2ccccc2)c(C)cc1Nc1ncc(F)c(Nc2cc(C)c(-c3ccccc3)cc2OC)n1.
What is the InChIKey of 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
The InChIKey is MUJUPOOUAKVAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O2/c1-20-15-27(29(38-3)17-24(20)22-11-7-5-8-12-22)35-31-26(33)19-34-32(37-31)36-28-16-21(2)25(18-30(28)39-4)23-13-9-6-10-14-23/h5-19H,1-4H3,(H2,34,35,36,37).
What are the key properties of 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine has a molecular weight of 520.61 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66759041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).