1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid

C16H23N5O4 — CID 74241833

IUPAC1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
SMILESCc1nccc(N2CCN(C(=O)N3CCOCC3)CC(C(=O)O)C2)n1
InChIInChI=1S/C16H23N5O4/c1-12-17-3-2-14(18-12)20-4-5-21(11-13(10-20)15(22)23)16(24)19-6-8-25-9-7-19/h2-3,13H,4-11H2,1H3,(H,22,23)
InChIKeyUHVVGJWIRCULGY-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.06
Rot. Bonds2

About 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid

1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid (PubChem CID 74241833) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
PubChem CID74241833
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
SMILESCc1nccc(N2CCN(C(=O)N3CCOCC3)CC(C(=O)O)C2)n1
InChIInChI=1S/C16H23N5O4/c1-12-17-3-2-14(18-12)20-4-5-21(11-13(10-20)15(22)23)16(24)19-6-8-25-9-7-19/h2-3,13H,4-11H2,1H3,(H,22,23)
InChIKeyUHVVGJWIRCULGY-UHFFFAOYSA-N
XLogP0.06
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid (CID 74241833) is 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid is Cc1nccc(N2CCN(C(=O)N3CCOCC3)CC(C(=O)O)C2)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is UHVVGJWIRCULGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-12-17-3-2-14(18-12)20-4-5-21(11-13(10-20)15(22)23)16(24)19-6-8-25-9-7-19/h2-3,13H,4-11H2,1H3,(H,22,23).
What are the key properties of 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid?
1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)-4-(morpholine-4-carbonyl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74241833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).