N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide

C21H18N6OS — CID 44570893

IUPACN-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3nccs3)n2)cc1
InChIInChI=1S/C21H18N6OS/c22-16-3-1-2-4-17(16)26-19(28)15-7-5-14(6-8-15)13-25-21-24-10-9-18(27-21)20-23-11-12-29-20/h1-12H,13,22H2,(H,26,28)(H,24,25,27)
InChIKeyLXFJTNPLHVCZFR-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.05
Rot. Bonds6

About N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 44570893) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID44570893
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC NameN-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3nccs3)n2)cc1
InChIInChI=1S/C21H18N6OS/c22-16-3-1-2-4-17(16)26-19(28)15-7-5-14(6-8-15)13-25-21-24-10-9-18(27-21)20-23-11-12-29-20/h1-12H,13,22H2,(H,26,28)(H,24,25,27)
InChIKeyLXFJTNPLHVCZFR-UHFFFAOYSA-N
XLogP4.05
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.05
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-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide (CID 44570893) is N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3nccs3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is LXFJTNPLHVCZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c22-16-3-1-2-4-17(16)26-19(28)15-7-5-14(6-8-15)13-25-21-24-10-9-18(27-21)20-23-11-12-29-20/h1-12H,13,22H2,(H,26,28)(H,24,25,27).
What are the key properties of N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 402.48 g/mol, XLogP of 4.05, 6 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-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 44570893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).