7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one

C22H22N6O2 — CID 634108

IUPAC7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one
SMILESCCN(CC)c1nc(N)nc(Nc2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1
InChIInChI=1S/C22H22N6O2/c1-3-28(4-2)22-26-20(23)25-21(27-22)24-16-11-10-15-12-17(14-8-6-5-7-9-14)19(29)30-18(15)13-16/h5-13H,3-4H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyJSKFNGJACACSEY-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.82
Rot. Bonds6

About 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one

7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one (PubChem CID 634108) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one
PubChem CID634108
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one
SMILESCCN(CC)c1nc(N)nc(Nc2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1
InChIInChI=1S/C22H22N6O2/c1-3-28(4-2)22-26-20(23)25-21(27-22)24-16-11-10-15-12-17(14-8-6-5-7-9-14)19(29)30-18(15)13-16/h5-13H,3-4H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyJSKFNGJACACSEY-UHFFFAOYSA-N
XLogP3.82
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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CID 18580204
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CID 18584638
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CID 18584639
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CID 76308177
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CID 76315360
CID 76315360

Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one?
The IUPAC name of 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one (CID 634108) is 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one.
What is the SMILES notation for 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one?
The canonical SMILES for 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one is CCN(CC)c1nc(N)nc(Nc2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1.
What is the InChIKey of 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one?
The InChIKey is JSKFNGJACACSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-3-28(4-2)22-26-20(23)25-21(27-22)24-16-11-10-15-12-17(14-8-6-5-7-9-14)19(29)30-18(15)13-16/h5-13H,3-4H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one?
7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one has a molecular weight of 402.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-amino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-3-phenylchromen-2-one is sourced from PubChem (CID 634108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).