6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid

C11H14N4O3 — CID 114219796

IUPAC6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C11H14N4O3/c1-7-5-8(10(17)18)14-11(13-7)15-4-2-3-12-9(16)6-15/h5H,2-4,6H2,1H3,(H,12,16)(H,17,18)
InChIKeyIUKKZRBNXNXTOX-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.19
Rot. Bonds2

About 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid

6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 114219796) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid
PubChem CID114219796
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCCNC(=O)C2)n1
InChIInChI=1S/C11H14N4O3/c1-7-5-8(10(17)18)14-11(13-7)15-4-2-3-12-9(16)6-15/h5H,2-4,6H2,1H3,(H,12,16)(H,17,18)
InChIKeyIUKKZRBNXNXTOX-UHFFFAOYSA-N
XLogP-0.19
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 65363741
2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568485
2-(3-hydroxyazetidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 131107872
2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 114218802
4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80570160
2-piperidin-1-ylpyrimidine-4,6-dicarboxylic acid
CID 66490570
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553920
4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one
CID 103756757
(E)-3-[2-(3-oxo-1,4-diazepan-1-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388433
6-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 107553845
2-(3-tert-butylpyrrolidin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107554334
6-chloro-2-piperidin-1-ylpyrimidine-4-carboxylic acid
CID 83852710

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid (CID 114219796) is 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCCNC(=O)C2)n1.
What is the InChIKey of 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is IUKKZRBNXNXTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7-5-8(10(17)18)14-11(13-7)15-4-2-3-12-9(16)6-15/h5H,2-4,6H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid?
6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 114219796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).