(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C17H17FN6O4 — CID 91301177

IUPAC(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C17H17FN6O4/c1-22-7-12-4-11(22)8-23(12)17(25)21-15-6-16(20-9-19-15)28-14-3-2-10(24(26)27)5-13(14)18/h2-3,5-6,9,11-12H,4,7-8H2,1H3,(H,19,20,21,25)/t11-,12-/m0/s1
InChIKeyHMRUIMWYPJPEAZ-RYUDHWBXSA-N
MW388.36 g/mol
LogP2.24
Rot. Bonds4

About (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 91301177) has the molecular formula C17H17FN6O4 and a molecular weight of 388.36 g/mol. Its IUPAC name is (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID91301177
Molecular FormulaC17H17FN6O4
Molecular Weight388.36 g/mol
Exact Mass388.13
IUPAC Name(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C17H17FN6O4/c1-22-7-12-4-11(22)8-23(12)17(25)21-15-6-16(20-9-19-15)28-14-3-2-10(24(26)27)5-13(14)18/h2-3,5-6,9,11-12H,4,7-8H2,1H3,(H,19,20,21,25)/t11-,12-/m0/s1
InChIKeyHMRUIMWYPJPEAZ-RYUDHWBXSA-N
XLogP2.24
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
CID 23153022
1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea
CID 23153258
4-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine
CID 143321178
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23153163
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317
1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea
CID 175248426
1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
CID 174514848
tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate
CID 59852957
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 86602173
1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153320
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
CID 23153151
[6-(2-chloro-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920687

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 91301177) is (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is CN1C[C@@H]2C[C@H]1CN2C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1.
What is the InChIKey of (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HMRUIMWYPJPEAZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H17FN6O4/c1-22-7-12-4-11(22)8-23(12)17(25)21-15-6-16(20-9-19-15)28-14-3-2-10(24(26)27)5-13(14)18/h2-3,5-6,9,11-12H,4,7-8H2,1H3,(H,19,20,21,25)/t11-,12-/m0/s1.
What are the key properties of (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 388.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 91301177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).