ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C21H25N5O4 — CID 143388891

About ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 143388891) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• PubChem CID: 143388891
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
• SMILES: C/C=C\c1ncnc(Oc2ccc(NC(=O)Nc3cc(C)on3)c(O)c2)c1C.CC
• InChI: InChI=1S/C19H19N5O4.C2H6/c1-4-5-14-12(3)18(21-10-20-14)27-13-6-7-15(16(25)9-13)22-19(26)23-17-8-11(2)28-24-17;1-2/h4-10,25H,1-3H3,(H2,22,23,24,26);1-2H3/b5-4-
• InChIKey: ZLXNQLBFGBQQLZ-MKWAYWHRSA-N
• XLogP: 5.28
• TPSA: 122.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The IUPAC name of ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 143388891) is ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is C/C=C\c1ncnc(Oc2ccc(NC(=O)Nc3cc(C)on3)c(O)c2)c1C.CC.

What is the InChIKey of ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

The InChIKey is ZLXNQLBFGBQQLZ-MKWAYWHRSA-N. The full InChI is InChI=1S/C19H19N5O4.C2H6/c1-4-5-14-12(3)18(21-10-20-14)27-13-6-7-15(16(25)9-13)22-19(26)23-17-8-11(2)28-24-17;1-2/h4-10,25H,1-3H3,(H2,22,23,24,26);1-2H3/b5-4-;.

What are the key properties of ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?

ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 411.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-hydroxy-4-[5-methyl-6-[(Z)-prop-1-enyl]pyrimidin-4-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 143388891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).