2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine

C35H36FN5O2 — CID 25103088

IUPAC2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(-c4ccccc4)c(F)c3)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C35H36FN5O2/c1-4-41(5-2)21-22-43-28-18-16-27(17-19-28)38-35-37-24-30(34(40-35)39-32-13-9-10-14-33(32)42-3)26-15-20-29(31(36)23-26)25-11-7-6-8-12-25/h6-20,23-24H,4-5,21-22H2,1-3H3,(H2,37,38,39,40)
InChIKeyRJDBYZKDCYPNGV-UHFFFAOYSA-N
MW577.70 g/mol
LogP8.17
Rot. Bonds13

About 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine

2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 25103088) has the molecular formula C35H36FN5O2 and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID25103088
Molecular FormulaC35H36FN5O2
Molecular Weight577.70 g/mol
Exact Mass577.29
IUPAC Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(-c4ccccc4)c(F)c3)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C35H36FN5O2/c1-4-41(5-2)21-22-43-28-18-16-27(17-19-28)38-35-37-24-30(34(40-35)39-32-13-9-10-14-33(32)42-3)26-15-20-29(31(36)23-26)25-11-7-6-8-12-25/h6-20,23-24H,4-5,21-22H2,1-3H3,(H2,37,38,39,40)
InChIKeyRJDBYZKDCYPNGV-UHFFFAOYSA-N
XLogP8.17
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine (CID 25103088) is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine is CCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(-c4ccccc4)c(F)c3)c(Nc3ccccc3OC)n2)cc1.
What is the InChIKey of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is RJDBYZKDCYPNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O2/c1-4-41(5-2)21-22-43-28-18-16-27(17-19-28)38-35-37-24-30(34(40-35)39-32-13-9-10-14-33(32)42-3)26-15-20-29(31(36)23-26)25-11-7-6-8-12-25/h6-20,23-24H,4-5,21-22H2,1-3H3,(H2,37,38,39,40).
What are the key properties of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine?
2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 577.70 g/mol, XLogP of 8.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-5-(3-fluoro-4-phenylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25103088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).