1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea

C22H22N6O4 — CID 154861667

IUPAC1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
SMILESCCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(NC(=O)NC(C)C)c4)no3)ccc2c1=O
InChIInChI=1S/C22H22N6O4/c1-4-28-20(29)16-9-8-14(11-17(16)25-22(28)31)19-26-18(27-32-19)13-6-5-7-15(10-13)24-21(30)23-12(2)3/h5-12H,4H2,1-3H3,(H,25,31)(H2,23,24,30)
InChIKeyCHOFYBBYLSKLAJ-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.96
Rot. Bonds5

About 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea

1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea (PubChem CID 154861667) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
PubChem CID154861667
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
SMILESCCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(NC(=O)NC(C)C)c4)no3)ccc2c1=O
InChIInChI=1S/C22H22N6O4/c1-4-28-20(29)16-9-8-14(11-17(16)25-22(28)31)19-26-18(27-32-19)13-6-5-7-15(10-13)24-21(30)23-12(2)3/h5-12H,4H2,1-3H3,(H,25,31)(H2,23,24,30)
InChIKeyCHOFYBBYLSKLAJ-UHFFFAOYSA-N
XLogP2.96
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea (CID 154861667) is 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea is CCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(NC(=O)NC(C)C)c4)no3)ccc2c1=O.
What is the InChIKey of 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
The InChIKey is CHOFYBBYLSKLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-4-28-20(29)16-9-8-14(11-17(16)25-22(28)31)19-26-18(27-32-19)13-6-5-7-15(10-13)24-21(30)23-12(2)3/h5-12H,4H2,1-3H3,(H,25,31)(H2,23,24,30).
What are the key properties of 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea?
1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea has a molecular weight of 434.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 154861667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).