N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide

C22H20ClFN4 — CID 89070149

IUPACN'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide
SMILESN/C(=N\c1nc(-c2ccccc2Cl)nc2c1CCCCC2)c1cccc(F)c1
InChIInChI=1S/C22H20ClFN4/c23-18-11-5-4-9-16(18)21-26-19-12-3-1-2-10-17(19)22(28-21)27-20(25)14-7-6-8-15(24)13-14/h4-9,11,13H,1-3,10,12H2,(H2,25,26,27,28)
InChIKeyZCZATGWQDSYZSV-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.24
Rot. Bonds3

About N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide

N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide (PubChem CID 89070149) has the molecular formula C22H20ClFN4 and a molecular weight of 394.88 g/mol. Its IUPAC name is N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide
PubChem CID89070149
Molecular FormulaC22H20ClFN4
Molecular Weight394.88 g/mol
Exact Mass394.14
IUPAC NameN'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide
SMILESN/C(=N\c1nc(-c2ccccc2Cl)nc2c1CCCCC2)c1cccc(F)c1
InChIInChI=1S/C22H20ClFN4/c23-18-11-5-4-9-16(18)21-26-19-12-3-1-2-10-17(19)22(28-21)27-20(25)14-7-6-8-15(24)13-14/h4-9,11,13H,1-3,10,12H2,(H2,25,26,27,28)
InChIKeyZCZATGWQDSYZSV-UHFFFAOYSA-N
XLogP5.24
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide?
The IUPAC name of N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide (CID 89070149) is N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide is N/C(=N\c1nc(-c2ccccc2Cl)nc2c1CCCCC2)c1cccc(F)c1.
What is the InChIKey of N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide?
The InChIKey is ZCZATGWQDSYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4/c23-18-11-5-4-9-16(18)21-26-19-12-3-1-2-10-17(19)22(28-21)27-20(25)14-7-6-8-15(24)13-14/h4-9,11,13H,1-3,10,12H2,(H2,25,26,27,28).
What are the key properties of N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide?
N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide has a molecular weight of 394.88 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 89070149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).