N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide

C26H25N5O3 — CID 10004160

IUPACN-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC
InChIInChI=1S/C26H25N5O3/c1-33-23-12-11-19(15-24(23)34-2)21-13-14-28-26(31-21)29-16-17-7-9-18(10-8-17)25(32)30-22-6-4-3-5-20(22)27/h3-15H,16,27H2,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyHBRMORUNTHMOAD-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.61
Rot. Bonds8

About N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 10004160) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID10004160
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESCOc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC
InChIInChI=1S/C26H25N5O3/c1-33-23-12-11-19(15-24(23)34-2)21-13-14-28-26(31-21)29-16-17-7-9-18(10-8-17)25(32)30-22-6-4-3-5-20(22)27/h3-15H,16,27H2,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyHBRMORUNTHMOAD-UHFFFAOYSA-N
XLogP4.61
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide (CID 10004160) is N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide is COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1OC.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is HBRMORUNTHMOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-33-23-12-11-19(15-24(23)34-2)21-13-14-28-26(31-21)29-16-17-7-9-18(10-8-17)25(32)30-22-6-4-3-5-20(22)27/h3-15H,16,27H2,1-2H3,(H,30,32)(H,28,29,31).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 10004160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).