4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile

C21H19N5O3 — CID 21184038

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCOCC3)nc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C21H19N5O3/c22-11-14-1-3-17-16(9-14)20(25-21(24-17)26-5-7-27-8-6-26)23-12-15-2-4-18-19(10-15)29-13-28-18/h1-4,9-10H,5-8,12-13H2,(H,23,24,25)
InChIKeyLTHOLZMTSAGHDZ-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.68
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile

4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile (PubChem CID 21184038) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile
PubChem CID21184038
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile
SMILESN#Cc1ccc2nc(N3CCOCC3)nc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C21H19N5O3/c22-11-14-1-3-17-16(9-14)20(25-21(24-17)26-5-7-27-8-6-26)23-12-15-2-4-18-19(10-15)29-13-28-18/h1-4,9-10H,5-8,12-13H2,(H,23,24,25)
InChIKeyLTHOLZMTSAGHDZ-UHFFFAOYSA-N
XLogP2.68
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-yl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 11464469
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
4-N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 22542508
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazolin-4-amine
CID 68516298
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963314
N-(1,3-benzodioxol-5-ylmethyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004066
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile (CID 21184038) is 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile is N#Cc1ccc2nc(N3CCOCC3)nc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile?
The InChIKey is LTHOLZMTSAGHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c22-11-14-1-3-17-16(9-14)20(25-21(24-17)26-5-7-27-8-6-26)23-12-15-2-4-18-19(10-15)29-13-28-18/h1-4,9-10H,5-8,12-13H2,(H,23,24,25).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile?
4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile is sourced from PubChem (CID 21184038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).