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

C19H23ClN4O2 — CID 58414844

IUPACN-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C19H23ClN4O2/c1-11-3-4-17(16(20)5-11)24-18-12(2)19(22-10-21-18)26-15-6-13-8-25-9-14(7-15)23-13/h3-5,10,13-15,23H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyVVWHOKAKKFJLBG-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.39
Rot. Bonds4

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

N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine (PubChem CID 58414844) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
PubChem CID58414844
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC NameN-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C19H23ClN4O2/c1-11-3-4-17(16(20)5-11)24-18-12(2)19(22-10-21-18)26-15-6-13-8-25-9-14(7-15)23-13/h3-5,10,13-15,23H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyVVWHOKAKKFJLBG-UHFFFAOYSA-N
XLogP3.39
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58338105
3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 160704051
4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 147542284
tert-butyl 7-[6-(2-chloro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122194338
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
cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415073
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
7-(6-chloropyrimidin-4-yl)oxy-3-oxa-9-azabicyclo[3.3.1]nonane
CID 58414730
cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415105
3-chloro-4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 54587590

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine (CID 58414844) is N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine is Cc1ccc(Nc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The InChIKey is VVWHOKAKKFJLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-11-3-4-17(16(20)5-11)24-18-12(2)19(22-10-21-18)26-15-6-13-8-25-9-14(7-15)23-13/h3-5,10,13-15,23H,6-9H2,1-2H3,(H,21,22,24).
What are the key properties of N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine has a molecular weight of 374.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine is sourced from PubChem (CID 58414844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).