N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide

C21H14Cl2N4O — CID 56662153

IUPACN-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIInChI=1S/C21H14Cl2N4O/c22-18-4-3-14(8-19(18)23)20(17-10-25-12-26-11-17)27-21(28)15-1-2-16-9-24-6-5-13(16)7-15/h1-12,20H,(H,27,28)
InChIKeyGYOORXSUQDRTDK-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.85
Rot. Bonds4

About N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide

N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide (PubChem CID 56662153) has the molecular formula C21H14Cl2N4O and a molecular weight of 409.28 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide
PubChem CID56662153
Molecular FormulaC21H14Cl2N4O
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC NameN-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1
InChIInChI=1S/C21H14Cl2N4O/c22-18-4-3-14(8-19(18)23)20(17-10-25-12-26-11-17)27-21(28)15-1-2-16-9-24-6-5-13(16)7-15/h1-12,20H,(H,27,28)
InChIKeyGYOORXSUQDRTDK-UHFFFAOYSA-N
XLogP4.85
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide (CID 56662153) is N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide is O=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide?
The InChIKey is GYOORXSUQDRTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O/c22-18-4-3-14(8-19(18)23)20(17-10-25-12-26-11-17)27-21(28)15-1-2-16-9-24-6-5-13(16)7-15/h1-12,20H,(H,27,28).
What are the key properties of N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide?
N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide has a molecular weight of 409.28 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-pyrimidin-5-ylmethyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56662153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).