4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide

C19H18ClN5O2 — CID 70702159

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H18ClN5O2/c20-15-3-1-2-4-16(15)24-17-9-10-22-19(25-17)23-14-7-5-13(6-8-14)18(27)21-11-12-26/h1-10,26H,11-12H2,(H,21,27)(H2,22,23,24,25)
InChIKeyDFIKQTZUHIIMDU-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.34
Rot. Bonds7

About 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide (PubChem CID 70702159) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
PubChem CID70702159
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C19H18ClN5O2/c20-15-3-1-2-4-16(15)24-17-9-10-22-19(25-17)23-14-7-5-13(6-8-14)18(27)21-11-12-26/h1-10,26H,11-12H2,(H,21,27)(H2,22,23,24,25)
InChIKeyDFIKQTZUHIIMDU-UHFFFAOYSA-N
XLogP3.34
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide (CID 70702159) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is DFIKQTZUHIIMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c20-15-3-1-2-4-16(15)24-17-9-10-22-19(25-17)23-14-7-5-13(6-8-14)18(27)21-11-12-26/h1-10,26H,11-12H2,(H,21,27)(H2,22,23,24,25).
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 383.84 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 70702159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).