carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid

C38H49N5O8 — CID 159217257

IUPACcarbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid
SMILESCC(C)c1ccccn1.CC(C)c1cnccc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.Cc1cc(C(=O)O)nc(C(C)C)c1.O=C=O
InChIInChI=1S/C10H14N2O2.C10H13NO2.C9H11NO2.C8H11N.CO2/c1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-6(2)8-4-7(3)5-9(11-8)10(12)13;1-6(2)8-5-10-4-3-7(8)9(11)12;1-7(2)8-5-3-4-6-9-8;2-1-3/h5-6H,1-4H3;4-6H,1-3H3,(H,12,13);3-6H,1-2H3,(H,11,12);3-7H,1-2H3;
InChIKeyKRFOPAPAIIQLKD-UHFFFAOYSA-N
MW703.84 g/mol
LogP7.43
Rot. Bonds7

About carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid

carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid (PubChem CID 159217257) has the molecular formula C38H49N5O8 and a molecular weight of 703.84 g/mol. Its IUPAC name is carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Namecarbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid
PubChem CID159217257
Molecular FormulaC38H49N5O8
Molecular Weight703.84 g/mol
Exact Mass703.36
IUPAC Namecarbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid
SMILESCC(C)c1ccccn1.CC(C)c1cnccc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.Cc1cc(C(=O)O)nc(C(C)C)c1.O=C=O
InChIInChI=1S/C10H14N2O2.C10H13NO2.C9H11NO2.C8H11N.CO2/c1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-6(2)8-4-7(3)5-9(11-8)10(12)13;1-6(2)8-5-10-4-3-7(8)9(11)12;1-7(2)8-5-3-4-6-9-8;2-1-3/h5-6H,1-4H3;4-6H,1-3H3,(H,12,13);3-6H,1-2H3,(H,11,12);3-7H,1-2H3;
InChIKeyKRFOPAPAIIQLKD-UHFFFAOYSA-N
XLogP7.43
TPSA199.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 6-(5-fluoropyridin-3-yl)pyrimidine-4-carboxylate
CID 44633265
7-[3-(Trifluoromethyl)pyridin-2-yl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridine-2-carboxylic acid
CID 57561095
6-Methyl-3-(2-pyrimidinyl)-2-pyridinecarboxylic acid
CID 58477946
Methyl 6-pyridin-3-ylpyrimidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 67218574
Ethyl 4-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate
CID 68261317
Methyl 4-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate
CID 68261349
2-Morpholin-4-ylethyl 5-(4-fluorophenyl)-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxylate
CID 69922306
Methyl 3-pyrimidin-2-yl-6-(trifluoromethyl)pyridine-2-carboxylate
CID 89782557
Ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024035
Ethyl 6-(3-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033624
2-Pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 138634185
6-[4-(Difluoromethyl)phenyl]-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 138644135

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid?
The IUPAC name of carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid (CID 159217257) is carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid is CC(C)c1ccccn1.CC(C)c1cnccc1C(=O)O.COC(=O)c1cc(C)nc(C(C)C)n1.Cc1cc(C(=O)O)nc(C(C)C)c1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid?
The InChIKey is KRFOPAPAIIQLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C10H13NO2.C9H11NO2.C8H11N.CO2/c1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-6(2)8-4-7(3)5-9(11-8)10(12)13;1-6(2)8-5-10-4-3-7(8)9(11)12;1-7(2)8-5-3-4-6-9-8;2-1-3/h5-6H,1-4H3;4-6H,1-3H3,(H,12,13);3-6H,1-2H3,(H,11,12);3-7H,1-2H3;.
What are the key properties of carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid?
carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid has a molecular weight of 703.84 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;4-methyl-6-propan-2-ylpyridine-2-carboxylic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 159217257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).