6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide

C22H17N5O3 — CID 109349300

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H17N5O3/c28-22(27-16-5-1-3-15-4-2-8-23-21(15)16)17-10-20(26-12-25-17)24-11-14-6-7-18-19(9-14)30-13-29-18/h1-10,12H,11,13H2,(H,27,28)(H,24,25,26)
InChIKeyMIJJIYITDGLDFV-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.62
Rot. Bonds5

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide (PubChem CID 109349300) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
PubChem CID109349300
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1cccc2cccnc12)c1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H17N5O3/c28-22(27-16-5-1-3-15-4-2-8-23-21(15)16)17-10-20(26-12-25-17)24-11-14-6-7-18-19(9-14)30-13-29-18/h1-10,12H,11,13H2,(H,27,28)(H,24,25,26)
InChIKeyMIJJIYITDGLDFV-UHFFFAOYSA-N
XLogP3.62
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzodioxol-5-ylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109359721
6-[(4-methylphenyl)methylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109347369
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109349289
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112951409
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109349304
3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
CID 109022845
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-quinolin-8-ylbenzamide
CID 17425201
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109349305
N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
CID 109120487
6-[3-(dimethylamino)propylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109344830
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide (CID 109349300) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide is O=C(Nc1cccc2cccnc12)c1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
The InChIKey is MIJJIYITDGLDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-22(27-16-5-1-3-15-4-2-8-23-21(15)16)17-10-20(26-12-25-17)24-11-14-6-7-18-19(9-14)30-13-29-18/h1-10,12H,11,13H2,(H,27,28)(H,24,25,26).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 109349300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).