5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione

C19H17N3O4 — CID 659634

IUPAC5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)cc1)Nc1ccccc1O2
InChIInChI=1S/C19H17N3O4/c1-21-17(24)15-16(11-7-9-12(23)10-8-11)20-13-5-3-4-6-14(13)26-18(15)22(2)19(21)25/h3-10,16,20,23H,1-2H3
InChIKeyCXHTUNQESQIGRA-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.10
Rot. Bonds1

About 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione

5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione (PubChem CID 659634) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione
PubChem CID659634
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)cc1)Nc1ccccc1O2
InChIInChI=1S/C19H17N3O4/c1-21-17(24)15-16(11-7-9-12(23)10-8-11)20-13-5-3-4-6-14(13)26-18(15)22(2)19(21)25/h3-10,16,20,23H,1-2H3
InChIKeyCXHTUNQESQIGRA-UHFFFAOYSA-N
XLogP2.10
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione?
The IUPAC name of 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione (CID 659634) is 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione?
The canonical SMILES for 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(O)cc1)Nc1ccccc1O2.
What is the InChIKey of 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione?
The InChIKey is CXHTUNQESQIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-21-17(24)15-16(11-7-9-12(23)10-8-11)20-13-5-3-4-6-14(13)26-18(15)22(2)19(21)25/h3-10,16,20,23H,1-2H3.
What are the key properties of 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione?
5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione has a molecular weight of 351.36 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-b][1,5]benzoxazepine-2,4-dione is sourced from PubChem (CID 659634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).