2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C18H21N3O4 — CID 120545360

IUPAC2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccn2c(=O)c(C(=O)NC3(C)CCCCC3C(=O)O)cnc2c1
InChIInChI=1S/C18H21N3O4/c1-11-6-8-21-14(9-11)19-10-12(16(21)23)15(22)20-18(2)7-4-3-5-13(18)17(24)25/h6,8-10,13H,3-5,7H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyOBKWIVBBLWAWBA-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.77
Rot. Bonds3

About 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid

2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120545360) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120545360
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCc1ccn2c(=O)c(C(=O)NC3(C)CCCCC3C(=O)O)cnc2c1
InChIInChI=1S/C18H21N3O4/c1-11-6-8-21-14(9-11)19-10-12(16(21)23)15(22)20-18(2)7-4-3-5-13(18)17(24)25/h6,8-10,13H,3-5,7H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyOBKWIVBBLWAWBA-UHFFFAOYSA-N
XLogP1.77
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120545360) is 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is Cc1ccn2c(=O)c(C(=O)NC3(C)CCCCC3C(=O)O)cnc2c1.
What is the InChIKey of 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OBKWIVBBLWAWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-6-8-21-14(9-11)19-10-12(16(21)23)15(22)20-18(2)7-4-3-5-13(18)17(24)25/h6,8-10,13H,3-5,7H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120545360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).