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

C21H18ClN5O2 — CID 25068566

IUPAC6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIInChI=1S/C21H18ClN5O2/c1-2-3-13-4-6-14(7-5-13)25-20-16-8-9-17(22)18(19(16)29-27-20)21(28)26-15-10-23-12-24-11-15/h4-12H,2-3H2,1H3,(H,25,27)(H,26,28)
InChIKeyOGMTUBFKHFJFSD-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.22
Rot. Bonds6

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

6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (PubChem CID 25068566) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
PubChem CID25068566
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIInChI=1S/C21H18ClN5O2/c1-2-3-13-4-6-14(7-5-13)25-20-16-8-9-17(22)18(19(16)29-27-20)21(28)26-15-10-23-12-24-11-15/h4-12H,2-3H2,1H3,(H,25,27)(H,26,28)
InChIKeyOGMTUBFKHFJFSD-UHFFFAOYSA-N
XLogP5.22
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (CID 25068566) is 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is CCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1.
What is the InChIKey of 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The InChIKey is OGMTUBFKHFJFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-2-3-13-4-6-14(7-5-13)25-20-16-8-9-17(22)18(19(16)29-27-20)21(28)26-15-10-23-12-24-11-15/h4-12H,2-3H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-propylanilino)-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).