(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C21H25ClN2O3 — CID 9008320

IUPAC(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc([C@@H]2Nc3ccccc3C(=O)N2[C@H](C)CC)cc(Cl)c1OC
InChIInChI=1S/C21H25ClN2O3/c1-5-13(3)24-20(23-17-10-8-7-9-15(17)21(24)25)14-11-16(22)19(26-4)18(12-14)27-6-2/h7-13,20,23H,5-6H2,1-4H3/t13-,20-/m1/s1
InChIKeyABSVAMPWNAPRGA-ZUOKHONESA-N
MW388.90 g/mol
LogP5.11
Rot. Bonds6

About (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9008320) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9008320
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc([C@@H]2Nc3ccccc3C(=O)N2[C@H](C)CC)cc(Cl)c1OC
InChIInChI=1S/C21H25ClN2O3/c1-5-13(3)24-20(23-17-10-8-7-9-15(17)21(24)25)14-11-16(22)19(26-4)18(12-14)27-6-2/h7-13,20,23H,5-6H2,1-4H3/t13-,20-/m1/s1
InChIKeyABSVAMPWNAPRGA-ZUOKHONESA-N
XLogP5.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9008320) is (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2[C@H](C)CC)cc(Cl)c1OC.
What is the InChIKey of (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ABSVAMPWNAPRGA-ZUOKHONESA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-5-13(3)24-20(23-17-10-8-7-9-15(17)21(24)25)14-11-16(22)19(26-4)18(12-14)27-6-2/h7-13,20,23H,5-6H2,1-4H3/t13-,20-/m1/s1.
What are the key properties of (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 388.90 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).