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'}

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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).