2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

C19H21Cl2N5O2 — CID 155089286

IUPAC2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2C3COCC2CC(N)C3)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N5O2/c1-9-15(13-3-2-4-14(20)16(13)21)17(18(23)27)25-19(24-9)26-11-5-10(22)6-12(26)8-28-7-11/h2-4,10-12H,5-8,22H2,1H3,(H2,23,27)
InChIKeyIZIJKPWQUPMEEQ-UHFFFAOYSA-N
MW422.32 g/mol
LogP2.55
Rot. Bonds3

About 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 155089286) has the molecular formula C19H21Cl2N5O2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID155089286
Molecular FormulaC19H21Cl2N5O2
Molecular Weight422.32 g/mol
Exact Mass421.11
IUPAC Name2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2C3COCC2CC(N)C3)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N5O2/c1-9-15(13-3-2-4-14(20)16(13)21)17(18(23)27)25-19(24-9)26-11-5-10(22)6-12(26)8-28-7-11/h2-4,10-12H,5-8,22H2,1H3,(H2,23,27)
InChIKeyIZIJKPWQUPMEEQ-UHFFFAOYSA-N
XLogP2.55
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (CID 155089286) is 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1nc(N2C3COCC2CC(N)C3)nc(C(N)=O)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is IZIJKPWQUPMEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2/c1-9-15(13-3-2-4-14(20)16(13)21)17(18(23)27)25-19(24-9)26-11-5-10(22)6-12(26)8-28-7-11/h2-4,10-12H,5-8,22H2,1H3,(H2,23,27).
What are the key properties of 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 422.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155089286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).