3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C24H23Cl2N5O3 — CID 138521592

IUPAC3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCOc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1CCNCC1
InChIInChI=1S/C24H23Cl2N5O3/c1-33-20-11-15(5-6-16(20)14-7-9-27-10-8-14)29-24-28-12-17-22(30-24)34-13-31(23(17)32)21-18(25)3-2-4-19(21)26/h2-6,11-12,14,27H,7-10,13H2,1H3,(H,28,29,30)
InChIKeyZUSCKBUYLYCZQD-UHFFFAOYSA-N
MW500.39 g/mol
LogP5.00
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138521592) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138521592
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC Name3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCOc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1CCNCC1
InChIInChI=1S/C24H23Cl2N5O3/c1-33-20-11-15(5-6-16(20)14-7-9-27-10-8-14)29-24-28-12-17-22(30-24)34-13-31(23(17)32)21-18(25)3-2-4-19(21)26/h2-6,11-12,14,27H,7-10,13H2,1H3,(H,28,29,30)
InChIKeyZUSCKBUYLYCZQD-UHFFFAOYSA-N
XLogP5.00
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138521592) is 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is COc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1C1CCNCC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is ZUSCKBUYLYCZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-33-20-11-15(5-6-16(20)14-7-9-27-10-8-14)29-24-28-12-17-22(30-24)34-13-31(23(17)32)21-18(25)3-2-4-19(21)26/h2-6,11-12,14,27H,7-10,13H2,1H3,(H,28,29,30).
What are the key properties of 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 500.39 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138521592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).