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

C22H20ClN5O2 — CID 25068567

IUPAC3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESCCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-3-4-14-5-7-15(8-6-14)26-21-17-9-10-18(23)19(20(17)30-28-21)22(29)27-16-11-24-13-25-12-16/h5-13H,2-4H2,1H3,(H,26,28)(H,27,29)
InChIKeyQVIYCFZMWZZTGW-UHFFFAOYSA-N
MW421.89 g/mol
LogP5.61
Rot. Bonds7

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

3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (PubChem CID 25068567) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
PubChem CID25068567
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide
SMILESCCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-3-4-14-5-7-15(8-6-14)26-21-17-9-10-18(23)19(20(17)30-28-21)22(29)27-16-11-24-13-25-12-16/h5-13H,2-4H2,1H3,(H,26,28)(H,27,29)
InChIKeyQVIYCFZMWZZTGW-UHFFFAOYSA-N
XLogP5.61
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.89
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide (CID 25068567) is 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is CCCCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1.
What is the InChIKey of 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
The InChIKey is QVIYCFZMWZZTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-2-3-4-14-5-7-15(8-6-14)26-21-17-9-10-18(23)19(20(17)30-28-21)22(29)27-16-11-24-13-25-12-16/h5-13H,2-4H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide?
3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-6-chloro-N-pyrimidin-5-yl-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 25068567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).