6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide

C23H22ClN5O2 — CID 25068568

IUPAC6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESCCCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIInChI=1S/C23H22ClN5O2/c1-2-3-4-5-15-6-8-16(9-7-15)27-22-18-10-11-19(24)20(21(18)31-29-22)23(30)28-17-12-25-14-26-13-17/h6-14H,2-5H2,1H3,(H,27,29)(H,28,30)
InChIKeyUREWMXOEBIGNEP-UHFFFAOYSA-N
MW435.92 g/mol
LogP6.00
Rot. Bonds8

About 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide

6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (PubChem CID 25068568) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
PubChem CID25068568
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESCCCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIInChI=1S/C23H22ClN5O2/c1-2-3-4-5-15-6-8-16(9-7-15)27-22-18-10-11-19(24)20(21(18)31-29-22)23(30)28-17-12-25-14-26-13-17/h6-14H,2-5H2,1H3,(H,27,29)(H,28,30)
InChIKeyUREWMXOEBIGNEP-UHFFFAOYSA-N
XLogP6.00
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (CID 25068568) is 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is CCCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1.
What is the InChIKey of 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The InChIKey is UREWMXOEBIGNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-2-3-4-5-15-6-8-16(9-7-15)27-22-18-10-11-19(24)20(21(18)31-29-22)23(30)28-17-12-25-14-26-13-17/h6-14H,2-5H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-pentylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).