(7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one

C20H26N4O — CID 7342549

IUPAC(7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCCCCNc1ncc2c(n1)C[C@H](c1ccc(N(C)C)cc1)CC2=O
InChIInChI=1S/C20H26N4O/c1-4-5-10-21-20-22-13-17-18(23-20)11-15(12-19(17)25)14-6-8-16(9-7-14)24(2)3/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,21,22,23)/t15-/m0/s1
InChIKeyROUWUIRONKTHRW-HNNXBMFYSA-N
MW338.46 g/mol
LogP3.67
Rot. Bonds6

About (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 7342549) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID7342549
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCCCCNc1ncc2c(n1)C[C@H](c1ccc(N(C)C)cc1)CC2=O
InChIInChI=1S/C20H26N4O/c1-4-5-10-21-20-22-13-17-18(23-20)11-15(12-19(17)25)14-6-8-16(9-7-14)24(2)3/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,21,22,23)/t15-/m0/s1
InChIKeyROUWUIRONKTHRW-HNNXBMFYSA-N
XLogP3.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one (CID 7342549) is (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one is CCCCNc1ncc2c(n1)C[C@H](c1ccc(N(C)C)cc1)CC2=O.
What is the InChIKey of (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is ROUWUIRONKTHRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-4-5-10-21-20-22-13-17-18(23-20)11-15(12-19(17)25)14-6-8-16(9-7-14)24(2)3/h6-9,13,15H,4-5,10-12H2,1-3H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 338.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(butylamino)-7-[4-(dimethylamino)phenyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 7342549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).