3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

C20H21ClN4O — CID 58414872

IUPAC3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILES[C-]#[N+]c1ccc(Cc2ncnc(OC3CC4CCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C20H21ClN4O/c1-12-19(7-13-3-4-14(22-2)10-18(13)21)23-11-24-20(12)26-17-8-15-5-6-16(9-17)25-15/h3-4,10-11,15-17,25H,5-9H2,1H3
InChIKeyRFFXOSIANFNCQE-UHFFFAOYSA-N
MW368.87 g/mol
LogP4.24
Rot. Bonds4

About 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 58414872) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID58414872
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILES[C-]#[N+]c1ccc(Cc2ncnc(OC3CC4CCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C20H21ClN4O/c1-12-19(7-13-3-4-14(22-2)10-18(13)21)23-11-24-20(12)26-17-8-15-5-6-16(9-17)25-15/h3-4,10-11,15-17,25H,5-9H2,1H3
InChIKeyRFFXOSIANFNCQE-UHFFFAOYSA-N
XLogP4.24
TPSA51.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-N-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-6-N-(2-chloro-4-isocyanophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 58415133
8-[6-(2-chloro-4-isocyanophenoxy)-5-methylpyrimidin-4-yl]oxy-5-azaspiro[2.5]octane
CID 58061893
cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415073
(1R,5S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
CID 118120716
N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414844
(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 88567500
2-chloro-1-ethoxy-4-isocyanobenzene
CID 153308113
(1S,5R)-3-pyrimidin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 100665905
(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 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 58414872) is 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is [C-]#[N+]c1ccc(Cc2ncnc(OC3CC4CCC(C3)N4)c2C)c(Cl)c1.
What is the InChIKey of 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is RFFXOSIANFNCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O/c1-12-19(7-13-3-4-14(22-2)10-18(13)21)23-11-24-20(12)26-17-8-15-5-6-16(9-17)25-15/h3-4,10-11,15-17,25H,5-9H2,1H3.
What are the key properties of 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 368.87 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).