1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

C18H19F2N5O4 — CID 69377070

IUPAC1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(NCc3ccc(C(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19F2N5O4/c19-15(20)12-3-1-11(2-4-12)9-21-16-14(25(28)29)17(23-10-22-16)24-7-5-13(6-8-24)18(26)27/h1-4,10,13,15H,5-9H2,(H,26,27)(H,21,22,23)
InChIKeyYYVKSDWUIHBCTQ-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.24
Rot. Bonds7

About 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 69377070) has the molecular formula C18H19F2N5O4 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID69377070
Molecular FormulaC18H19F2N5O4
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncnc(NCc3ccc(C(F)F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19F2N5O4/c19-15(20)12-3-1-11(2-4-12)9-21-16-14(25(28)29)17(23-10-22-16)24-7-5-13(6-8-24)18(26)27/h1-4,10,13,15H,5-9H2,(H,26,27)(H,21,22,23)
InChIKeyYYVKSDWUIHBCTQ-UHFFFAOYSA-N
XLogP3.24
TPSA121.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
1-[6-(benzhydrylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22534593
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
1-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22537017
6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 3332009
6-(4-benzhydrylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491599
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
1-[5-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107722

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid (CID 69377070) is 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncnc(NCc3ccc(C(F)F)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is YYVKSDWUIHBCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O4/c19-15(20)12-3-1-11(2-4-12)9-21-16-14(25(28)29)17(23-10-22-16)24-7-5-13(6-8-24)18(26)27/h1-4,10,13,15H,5-9H2,(H,26,27)(H,21,22,23).
What are the key properties of 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 407.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(difluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69377070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).