6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile

C18H15ClN6O2 — CID 146001335

IUPAC6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile
SMILESN#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C1c1cc2ccccc2nc1Cl
InChIInChI=1S/C18H15ClN6O2/c19-16-11(8-10-4-1-2-5-13(10)23-16)14-12(9-20)17(21)24-7-3-6-22-18(24)15(14)25(26)27/h1-2,4-5,8,14,22H,3,6-7,21H2
InChIKeyBTJFURKNBAUCIB-UHFFFAOYSA-N
MW382.81 g/mol
LogP2.42
Rot. Bonds2

About 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile

6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile (PubChem CID 146001335) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile
PubChem CID146001335
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile
SMILESN#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C1c1cc2ccccc2nc1Cl
InChIInChI=1S/C18H15ClN6O2/c19-16-11(8-10-4-1-2-5-13(10)23-16)14-12(9-20)17(21)24-7-3-6-22-18(24)15(14)25(26)27/h1-2,4-5,8,14,22H,3,6-7,21H2
InChIKeyBTJFURKNBAUCIB-UHFFFAOYSA-N
XLogP2.42
TPSA121.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 116985200
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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile?
The IUPAC name of 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile (CID 146001335) is 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile is N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C1c1cc2ccccc2nc1Cl.
What is the InChIKey of 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile?
The InChIKey is BTJFURKNBAUCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c19-16-11(8-10-4-1-2-5-13(10)23-16)14-12(9-20)17(21)24-7-3-6-22-18(24)15(14)25(26)27/h1-2,4-5,8,14,22H,3,6-7,21H2.
What are the key properties of 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile?
6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile has a molecular weight of 382.81 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile is sourced from PubChem (CID 146001335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).