N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine

C19H22FN5O2 — CID 58338105

IUPACN-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
SMILES[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2
InChIInChI=1S/C19H22FN5O2/c1-11-2-3-17(16(20)4-11)25-18-15(7-21)19(23-10-22-18)27-14-5-12-8-26-9-13(6-14)24-12/h2-4,7,10,12-14,21,24H,5-6,8-9H2,1H3,(H,22,23,25)/b21-7+
InChIKeyODJMPAQFFLHOGU-QPSGOUHRSA-N
MW371.42 g/mol
LogP2.56
Rot. Bonds5

About N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine

N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine (PubChem CID 58338105) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
PubChem CID58338105
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC NameN-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
SMILES[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2
InChIInChI=1S/C19H22FN5O2/c1-11-2-3-17(16(20)4-11)25-18-15(7-21)19(23-10-22-18)27-14-5-12-8-26-9-13(6-14)24-12/h2-4,7,10,12-14,21,24H,5-6,8-9H2,1H3,(H,22,23,25)/b21-7+
InChIKeyODJMPAQFFLHOGU-QPSGOUHRSA-N
XLogP2.56
TPSA92.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide
CID 161116858
N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414844
N-(2,5-difluorophenyl)-5-methanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
CID 142990335
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90377128
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414705
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414867
N-(2-fluoro-4-methylphenyl)-5-methyl-6-[[9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 58415007
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414978
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-[[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 88567441
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
propan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 162046948
(2,2-difluorocyclopropyl)methyl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414612

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine (CID 58338105) is N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine is [H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The InChIKey is ODJMPAQFFLHOGU-QPSGOUHRSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-11-2-3-17(16(20)4-11)25-18-15(7-21)19(23-10-22-18)27-14-5-12-8-26-9-13(6-14)24-12/h2-4,7,10,12-14,21,24H,5-6,8-9H2,1H3,(H,22,23,25)/b21-7+.
What are the key properties of N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine has a molecular weight of 371.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine is sourced from PubChem (CID 58338105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).