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

C19H20ClN5O2 — CID 58414978

IUPACN-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc(Nc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C19H20ClN5O2/c1-11-18(25-17-4-3-12(21-2)7-16(17)20)22-10-23-19(11)27-15-5-13-8-26-9-14(6-15)24-13/h3-4,7,10,13-15,24H,5-6,8-9H2,1H3,(H,22,23,25)
InChIKeyVNHHSISKESFQMG-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.63
Rot. Bonds4

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

N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine (PubChem CID 58414978) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
PubChem CID58414978
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC NameN-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc(Nc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C19H20ClN5O2/c1-11-18(25-17-4-3-12(21-2)7-16(17)20)22-10-23-19(11)27-15-5-13-8-26-9-14(6-15)24-13/h3-4,7,10,13-15,24H,5-6,8-9H2,1H3,(H,22,23,25)
InChIKeyVNHHSISKESFQMG-UHFFFAOYSA-N
XLogP3.63
TPSA72.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414844
cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415073
tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane
CID 159417379
3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 58414872
(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 88567500
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
(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 58414983
(1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 58414581
tert-butyl 9-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 58414709
(1-methylcyclopropyl) 3-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88567399

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine (CID 58414978) is N-(2-chloro-4-isocyanophenyl)-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-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine is [C-]#[N+]c1ccc(Nc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
The InChIKey is VNHHSISKESFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-11-18(25-17-4-3-12(21-2)7-16(17)20)22-10-23-19(11)27-15-5-13-8-26-9-14(6-15)24-13/h3-4,7,10,13-15,24H,5-6,8-9H2,1H3,(H,22,23,25).
What are the key properties of N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine?
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine has a molecular weight of 385.86 g/mol, XLogP of 3.63, 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-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine is sourced from PubChem (CID 58414978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).