4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C16H24N6O5 — CID 135342259

IUPAC4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCC1(Nc2ncc([N+](=O)[O-])c(NC3CCN(C(=O)O)CC3)n2)CCOCC1
InChIInChI=1S/C16H24N6O5/c1-16(4-8-27-9-5-16)20-14-17-10-12(22(25)26)13(19-14)18-11-2-6-21(7-3-11)15(23)24/h10-11H,2-9H2,1H3,(H,23,24)(H2,17,18,19,20)
InChIKeyGASBPQCMACBXES-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.92
Rot. Bonds5

About 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid

4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135342259) has the molecular formula C16H24N6O5 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID135342259
Molecular FormulaC16H24N6O5
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCC1(Nc2ncc([N+](=O)[O-])c(NC3CCN(C(=O)O)CC3)n2)CCOCC1
InChIInChI=1S/C16H24N6O5/c1-16(4-8-27-9-5-16)20-14-17-10-12(22(25)26)13(19-14)18-11-2-6-21(7-3-11)15(23)24/h10-11H,2-9H2,1H3,(H,23,24)(H2,17,18,19,20)
InChIKeyGASBPQCMACBXES-UHFFFAOYSA-N
XLogP1.92
TPSA142.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 121253410
4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
CID 142554665
1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 121253423
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 90358627
tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 67047148
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid
CID 67047159
4-[[4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 170429987
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 135342259) is 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid is CC1(Nc2ncc([N+](=O)[O-])c(NC3CCN(C(=O)O)CC3)n2)CCOCC1.
What is the InChIKey of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is GASBPQCMACBXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O5/c1-16(4-8-27-9-5-16)20-14-17-10-12(22(25)26)13(19-14)18-11-2-6-21(7-3-11)15(23)24/h10-11H,2-9H2,1H3,(H,23,24)(H2,17,18,19,20).
What are the key properties of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 380.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135342259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).