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

C17H25N5O5 — CID 175751777

IUPAC4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(Nc2ncc([N+](=O)[O-])c(NC3CCC(C(=O)O)CC3)n2)CCOCC1
InChIInChI=1S/C17H25N5O5/c1-17(6-8-27-9-7-17)21-16-18-10-13(22(25)26)14(20-16)19-12-4-2-11(3-5-12)15(23)24/h10-12H,2-9H2,1H3,(H,23,24)(H2,18,19,20,21)
InChIKeyBFVGVRHEFNHCNC-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.42
Rot. Bonds6

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

4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 175751777) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID175751777
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC1(Nc2ncc([N+](=O)[O-])c(NC3CCC(C(=O)O)CC3)n2)CCOCC1
InChIInChI=1S/C17H25N5O5/c1-17(6-8-27-9-7-17)21-16-18-10-13(22(25)26)14(20-16)19-12-4-2-11(3-5-12)15(23)24/h10-12H,2-9H2,1H3,(H,23,24)(H2,18,19,20,21)
InChIKeyBFVGVRHEFNHCNC-UHFFFAOYSA-N
XLogP2.42
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.42
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]cyclohexane-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]piperidine-1-carboxylic acid
CID 135342259
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]cyclohexane-1-carboxylic acid
CID 61227666
4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
CID 78044446
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
[(1S,2R)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774894
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774895
tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 67047148
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 175751777) is 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is CC1(Nc2ncc([N+](=O)[O-])c(NC3CCC(C(=O)O)CC3)n2)CCOCC1.
What is the InChIKey of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BFVGVRHEFNHCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-17(6-8-27-9-7-17)21-16-18-10-13(22(25)26)14(20-16)19-12-4-2-11(3-5-12)15(23)24/h10-12H,2-9H2,1H3,(H,23,24)(H2,18,19,20,21).
What are the key properties of 4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.42, 6 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175751777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).