2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid

C15H20F2N4O3 — CID 167877536

IUPAC2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CNC(=O)N2CCCCCCC2)nc1C(F)F
InChIInChI=1S/C15H20F2N4O3/c16-13(17)12-10(14(22)23)8-18-11(20-12)9-19-15(24)21-6-4-2-1-3-5-7-21/h8,13H,1-7,9H2,(H,19,24)(H,22,23)
InChIKeyFHZZIYXZCRVZAK-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.59
Rot. Bonds4

About 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid

2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 167877536) has the molecular formula C15H20F2N4O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID167877536
Molecular FormulaC15H20F2N4O3
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CNC(=O)N2CCCCCCC2)nc1C(F)F
InChIInChI=1S/C15H20F2N4O3/c16-13(17)12-10(14(22)23)8-18-11(20-12)9-19-15(24)21-6-4-2-1-3-5-7-21/h8,13H,1-7,9H2,(H,19,24)(H,22,23)
InChIKeyFHZZIYXZCRVZAK-UHFFFAOYSA-N
XLogP2.59
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Cyclohexylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66489782
2-Methyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 10104416
4-Methyl-2-(Trifluoromethyl)Pyrimidine-5-Carboxylic Acid
CID 10512447
2-((((Tert-butoxy)carbonyl)amino)methyl)-4-methylpyrimidine-5-carboxylic acid
CID 129950379
2-({[(Tert-butoxy)carbonyl]amino}methyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 145874264
2-Ethyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 45095410
4-Methyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid
CID 45790431
2-[(1-Methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 58168723
4-(Difluoromethyl)-2-methylpyrimidine-5-carboxylic acid
CID 58542530
2-Piperidin-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 61701479
2-[(1-Methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid hydrochloride
CID 66720191
2-(Piperidin-4-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68779278

Frequently Asked Questions

What is the IUPAC name of 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid (CID 167877536) is 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CNC(=O)N2CCCCCCC2)nc1C(F)F.
What is the InChIKey of 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is FHZZIYXZCRVZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3/c16-13(17)12-10(14(22)23)8-18-11(20-12)9-19-15(24)21-6-4-2-1-3-5-7-21/h8,13H,1-7,9H2,(H,19,24)(H,22,23).
What are the key properties of 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(azocane-1-carbonylamino)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167877536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).