4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane

C16H25FN6O4 — CID 142554664

IUPAC4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane
SMILESFC1CCCOC1.NC(=O)C1CCC(Nc2nc(N)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N6O3.C5H9FO/c12-9(18)6-1-3-7(4-2-6)15-10-8(17(19)20)5-14-11(13)16-10;6-5-2-1-3-7-4-5/h5-7H,1-4H2,(H2,12,18)(H3,13,14,15,16);5H,1-4H2
InChIKeyWSPRZMZQUIGHJS-UHFFFAOYSA-N
MW384.41 g/mol
LogP1.56
Rot. Bonds4

About 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane

4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane (PubChem CID 142554664) has the molecular formula C16H25FN6O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane.

Molecular Properties

Compound Name4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane
PubChem CID142554664
Molecular FormulaC16H25FN6O4
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane
SMILESFC1CCCOC1.NC(=O)C1CCC(Nc2nc(N)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N6O3.C5H9FO/c12-9(18)6-1-3-7(4-2-6)15-10-8(17(19)20)5-14-11(13)16-10;6-5-2-1-3-7-4-5/h5-7H,1-4H2,(H2,12,18)(H3,13,14,15,16);5H,1-4H2
InChIKeyWSPRZMZQUIGHJS-UHFFFAOYSA-N
XLogP1.56
TPSA159.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 51.56
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-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane?
The IUPAC name of 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane (CID 142554664) is 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane.
What is the SMILES notation for 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane?
The canonical SMILES for 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane is FC1CCCOC1.NC(=O)C1CCC(Nc2nc(N)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane?
The InChIKey is WSPRZMZQUIGHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3.C5H9FO/c12-9(18)6-1-3-7(4-2-6)15-10-8(17(19)20)5-14-11(13)16-10;6-5-2-1-3-7-4-5/h5-7H,1-4H2,(H2,12,18)(H3,13,14,15,16);5H,1-4H2.
What are the key properties of 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane?
4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane has a molecular weight of 384.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane is sourced from PubChem (CID 142554664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).