N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine

C21H16N4O2 — CID 16681757

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESc1cncc(-c2nc(NCc3ccc4c(c3)OCO4)c3ccccc3n2)c1
InChIInChI=1S/C21H16N4O2/c1-2-6-17-16(5-1)21(25-20(24-17)15-4-3-9-22-12-15)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-10,12H,11,13H2,(H,23,24,25)
InChIKeyYUWBDJGMRDLVJX-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 16681757) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine
PubChem CID16681757
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine
SMILESc1cncc(-c2nc(NCc3ccc4c(c3)OCO4)c3ccccc3n2)c1
InChIInChI=1S/C21H16N4O2/c1-2-6-17-16(5-1)21(25-20(24-17)15-4-3-9-22-12-15)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-10,12H,11,13H2,(H,23,24,25)
InChIKeyYUWBDJGMRDLVJX-UHFFFAOYSA-N
XLogP4.03
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Piribedil
CID 4850
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-(3-Iodophyenyl)-6,7-dimethoxyoxy-4-quinazolina
CID 5328201
E-4021
CID 23665864
CP466722
CID 44551660
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
11N-112
CID 1474883
6,7-dimethoxy-N-(3-methylphenyl)quinazolin-4-amine
CID 2808977
6,7-dimethoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 2808988
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
Src Kinase Inhibitor I
CID 1474853

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine (CID 16681757) is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine is c1cncc(-c2nc(NCc3ccc4c(c3)OCO4)c3ccccc3n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is YUWBDJGMRDLVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-2-6-17-16(5-1)21(25-20(24-17)15-4-3-9-22-12-15)23-11-14-7-8-18-19(10-14)27-13-26-18/h1-10,12H,11,13H2,(H,23,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 356.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 16681757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).