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

C28H26FN5O3 — CID 155379242

IUPAC2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ncc(C(N)=O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H26FN5O3/c1-15-19(17-10-23(29)22(12-30)25(11-17)37-3)6-4-7-20(15)21-8-5-9-24(16(21)2)34-28(36)27-32-13-18(14-33-27)26(31)35/h4-11,13-14H,12,30H2,1-3H3,(H2,31,35)(H,34,36)
InChIKeyLCVZGZKIMNXUCQ-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.39
Rot. Bonds7

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

2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide (PubChem CID 155379242) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide
PubChem CID155379242
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ncc(C(N)=O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C28H26FN5O3/c1-15-19(17-10-23(29)22(12-30)25(11-17)37-3)6-4-7-20(15)21-8-5-9-24(16(21)2)34-28(36)27-32-13-18(14-33-27)26(31)35/h4-11,13-14H,12,30H2,1-3H3,(H2,31,35)(H,34,36)
InChIKeyLCVZGZKIMNXUCQ-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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Related Compounds

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288375
6-amino-N-[3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]-2-methylphenyl]pyridine-3-carboxamide
CID 155288265
2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379349
1-[[4-[3-[3-[(6-aminopyrimidine-4-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 155379250
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288557
[2-fluoro-4-[3-(3-fluoro-4-methylphenyl)-2-methylphenyl]-6-methoxyphenyl]methanamine
CID 159459194
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
CID 155288264
N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 155288384
N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288524
N-[3-[3-[4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 155288410
N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-6-oxopyrimidine-5-carboxamide
CID 155288180
(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379569

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide?
The IUPAC name of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide (CID 155379242) is 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide?
The canonical SMILES for 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ncc(C(N)=O)cn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide?
The InChIKey is LCVZGZKIMNXUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-15-19(17-10-23(29)22(12-30)25(11-17)37-3)6-4-7-20(15)21-8-5-9-24(16(21)2)34-28(36)27-32-13-18(14-33-27)26(31)35/h4-11,13-14H,12,30H2,1-3H3,(H2,31,35)(H,34,36).
What are the key properties of 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide?
2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-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 2-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-2,5-dicarboxamide is sourced from PubChem (CID 155379242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).