2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one

C21H20N4O2 — CID 135420366

IUPAC2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N4O2/c1-3-25(4-2)14-10-9-13-11-16(19(22)27-18(13)12-14)20-23-17-8-6-5-7-15(17)21(26)24-20/h5-12,22H,3-4H2,1-2H3,(H,23,24,26)/b22-19-
InChIKeyKNNPAJBJUSJPJF-QOCHGBHMSA-N
MW360.42 g/mol
LogP3.66
Rot. Bonds4

About 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one

2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one (PubChem CID 135420366) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one
PubChem CID135420366
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N4O2/c1-3-25(4-2)14-10-9-13-11-16(19(22)27-18(13)12-14)20-23-17-8-6-5-7-15(17)21(26)24-20/h5-12,22H,3-4H2,1-2H3,(H,23,24,26)/b22-19-
InChIKeyKNNPAJBJUSJPJF-QOCHGBHMSA-N
XLogP3.66
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one (CID 135420366) is 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one is [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one?
The InChIKey is KNNPAJBJUSJPJF-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-25(4-2)14-10-9-13-11-16(19(22)27-18(13)12-14)20-23-17-8-6-5-7-15(17)21(26)24-20/h5-12,22H,3-4H2,1-2H3,(H,23,24,26)/b22-19-.
What are the key properties of 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one?
2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one has a molecular weight of 360.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-2-iminochromen-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135420366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).