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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).