4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide

C28H26FN5O3 — CID 155379241

IUPAC4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cc(C(N)=O)ncn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H26FN5O3/c1-15-18(17-10-22(29)21(13-30)26(11-17)37-3)6-4-7-19(15)20-8-5-9-23(16(20)2)34-28(36)25-12-24(27(31)35)32-14-33-25/h4-12,14H,13,30H2,1-3H3,(H2,31,35)(H,34,36)
InChIKeyICCXHVOKAYKVEO-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.39
Rot. Bonds7

About 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide

4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide (PubChem CID 155379241) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide
PubChem CID155379241
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cc(C(N)=O)ncn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H26FN5O3/c1-15-18(17-10-22(29)21(13-30)26(11-17)37-3)6-4-7-19(15)20-8-5-9-23(16(20)2)34-28(36)25-12-24(27(31)35)32-14-33-25/h4-12,14H,13,30H2,1-3H3,(H2,31,35)(H,34,36)
InChIKeyICCXHVOKAYKVEO-UHFFFAOYSA-N
XLogP4.39
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide (CID 155379241) is 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cc(C(N)=O)ncn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is ICCXHVOKAYKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-15-18(17-10-22(29)21(13-30)26(11-17)37-3)6-4-7-19(15)20-8-5-9-23(16(20)2)34-28(36)25-12-24(27(31)35)32-14-33-25/h4-12,14H,13,30H2,1-3H3,(H2,31,35)(H,34,36).
What are the key properties of 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide?
4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 499.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 155379241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).