3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide

C34H31BrN10O4 — CID 137208638

IUPAC3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide
SMILES[H]/N=C(\N)Nc1ccc(NC(=O)NC(=O)c2cccc(-c3ccc(N)c(NC(=O)Nc4ccc(Oc5ncc(Br)cn5)c(C)c4)c3)c2)cc1C
InChIInChI=1S/C34H31BrN10O4/c1-18-12-24(7-10-27(18)43-31(37)38)42-33(48)45-30(46)22-5-3-4-20(14-22)21-6-9-26(36)28(15-21)44-32(47)41-25-8-11-29(19(2)13-25)49-34-39-16-23(35)17-40-34/h3-17H,36H2,1-2H3,(H4,37,38,43)(H2,41,44,47)(H2,42,45,46,48)
InChIKeyLYDZZKWFSXFECE-UHFFFAOYSA-N
MW723.59 g/mol
LogP6.81
Rot. Bonds8

About 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide

3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide (PubChem CID 137208638) has the molecular formula C34H31BrN10O4 and a molecular weight of 723.59 g/mol. Its IUPAC name is 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide.

Molecular Properties

Compound Name3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide
PubChem CID137208638
Molecular FormulaC34H31BrN10O4
Molecular Weight723.59 g/mol
Exact Mass722.17
IUPAC Name3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide
SMILES[H]/N=C(\N)Nc1ccc(NC(=O)NC(=O)c2cccc(-c3ccc(N)c(NC(=O)Nc4ccc(Oc5ncc(Br)cn5)c(C)c4)c3)c2)cc1C
InChIInChI=1S/C34H31BrN10O4/c1-18-12-24(7-10-27(18)43-31(37)38)42-33(48)45-30(46)22-5-3-4-20(14-22)21-6-9-26(36)28(15-21)44-32(47)41-25-8-11-29(19(2)13-25)49-34-39-16-23(35)17-40-34/h3-17H,36H2,1-2H3,(H4,37,38,43)(H2,41,44,47)(H2,42,45,46,48)
InChIKeyLYDZZKWFSXFECE-UHFFFAOYSA-N
XLogP6.81
TPSA222.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.59
LogP ≤ 56.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
CID 129194170
N-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]-2-chloro-5-nitrobenzamide
CID 10322174
2-amino-N-[(3-methyl-4-pyrazin-2-yloxyphenyl)carbamoyl]benzamide
CID 129188553
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 85237264
N-(3-bromophenyl)-3-(2-phenoxypyrimidin-5-yl)benzamide
CID 53116986
N-(4-bromophenyl)-3-[2-(3-methoxyphenoxy)pyrimidin-5-yl]benzamide
CID 53116889
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
3,4,5-trimethoxy-N-[N-[4-methyl-3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamimidoyl]benzamide
CID 137136307
3-bromo-N-[4-[4-[(3-bromobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4586964
3-[2-(4-methoxyphenoxy)pyrimidin-5-yl]-N-(2-methylphenyl)benzamide
CID 53002812
2-chloro-N-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-3-methylphenyl]carbamoyl]benzamide
CID 19072978

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide?
The IUPAC name of 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide (CID 137208638) is 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide.
What is the SMILES notation for 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide?
The canonical SMILES for 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide is [H]/N=C(\N)Nc1ccc(NC(=O)NC(=O)c2cccc(-c3ccc(N)c(NC(=O)Nc4ccc(Oc5ncc(Br)cn5)c(C)c4)c3)c2)cc1C.
What is the InChIKey of 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide?
The InChIKey is LYDZZKWFSXFECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN10O4/c1-18-12-24(7-10-27(18)43-31(37)38)42-33(48)45-30(46)22-5-3-4-20(14-22)21-6-9-26(36)28(15-21)44-32(47)41-25-8-11-29(19(2)13-25)49-34-39-16-23(35)17-40-34/h3-17H,36H2,1-2H3,(H4,37,38,43)(H2,41,44,47)(H2,42,45,46,48).
What are the key properties of 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide?
3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide has a molecular weight of 723.59 g/mol, XLogP of 6.81, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoylamino]phenyl]-N-[(4-carbamimidamido-3-methylphenyl)carbamoyl]benzamide is sourced from PubChem (CID 137208638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).