3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione

C17H22N4O3 — CID 71472875

IUPAC3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione
SMILESCCOCn1c(=O)[nH]c2c(c1=O)N(C)CCCN2c1ccccc1
InChIInChI=1S/C17H22N4O3/c1-3-24-12-21-16(22)14-15(18-17(21)23)20(11-7-10-19(14)2)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,18,23)
InChIKeyIPQWKVZUHHZRAE-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.51
Rot. Bonds4

About 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione

3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione (PubChem CID 71472875) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione.

Molecular Properties

Compound Name3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione
PubChem CID71472875
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione
SMILESCCOCn1c(=O)[nH]c2c(c1=O)N(C)CCCN2c1ccccc1
InChIInChI=1S/C17H22N4O3/c1-3-24-12-21-16(22)14-15(18-17(21)23)20(11-7-10-19(14)2)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,18,23)
InChIKeyIPQWKVZUHHZRAE-UHFFFAOYSA-N
XLogP1.51
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione?
The IUPAC name of 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione (CID 71472875) is 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione.
What is the SMILES notation for 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione?
The canonical SMILES for 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione is CCOCn1c(=O)[nH]c2c(c1=O)N(C)CCCN2c1ccccc1.
What is the InChIKey of 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione?
The InChIKey is IPQWKVZUHHZRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-24-12-21-16(22)14-15(18-17(21)23)20(11-7-10-19(14)2)13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,18,23).
What are the key properties of 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione?
3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-5-methyl-9-phenyl-1,6,7,8-tetrahydropyrimido[4,5-b][1,4]diazepine-2,4-dione is sourced from PubChem (CID 71472875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).