4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

C21H24ClN7 — CID 143604545

IUPAC4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2ccnc(Cl)n2)CCN1/C(N)=N/c1cccc2ncccc12
InChIInChI=1S/C21H24ClN7/c1-14(2)18-13-28(19-8-10-25-20(22)27-19)11-12-29(18)21(23)26-17-7-3-6-16-15(17)5-4-9-24-16/h3-10,14,18H,11-13H2,1-2H3,(H2,23,26)
InChIKeyVUELZZVWPSYVJO-UHFFFAOYSA-N
MW409.93 g/mol
LogP3.47
Rot. Bonds3

About 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (PubChem CID 143604545) has the molecular formula C21H24ClN7 and a molecular weight of 409.93 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
PubChem CID143604545
Molecular FormulaC21H24ClN7
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCC(C)C1CN(c2ccnc(Cl)n2)CCN1/C(N)=N/c1cccc2ncccc12
InChIInChI=1S/C21H24ClN7/c1-14(2)18-13-28(19-8-10-25-20(22)27-19)11-12-29(18)21(23)26-17-7-3-6-16-15(17)5-4-9-24-16/h3-10,14,18H,11-13H2,1-2H3,(H2,23,26)
InChIKeyVUELZZVWPSYVJO-UHFFFAOYSA-N
XLogP3.47
TPSA83.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (CID 143604545) is 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is CC(C)C1CN(c2ccnc(Cl)n2)CCN1/C(N)=N/c1cccc2ncccc12.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The InChIKey is VUELZZVWPSYVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7/c1-14(2)18-13-28(19-8-10-25-20(22)27-19)11-12-29(18)21(23)26-17-7-3-6-16-15(17)5-4-9-24-16/h3-10,14,18H,11-13H2,1-2H3,(H2,23,26).
What are the key properties of 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide has a molecular weight of 409.93 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 143604545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).