ethyl 4-(3-methylanilino)quinazoline-2-carboxylate

C18H17N3O2 — CID 5053604

IUPACethyl 4-(3-methylanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)17-20-15-10-5-4-9-14(15)16(21-17)19-13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyDPXKHAYZMILRSZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.86
Rot. Bonds4

About ethyl 4-(3-methylanilino)quinazoline-2-carboxylate

ethyl 4-(3-methylanilino)quinazoline-2-carboxylate (PubChem CID 5053604) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-(3-methylanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylanilino)quinazoline-2-carboxylate
PubChem CID5053604
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 4-(3-methylanilino)quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)17-20-15-10-5-4-9-14(15)16(21-17)19-13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyDPXKHAYZMILRSZ-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylanilino)quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-(3-methylanilino)quinazoline-2-carboxylate (CID 5053604) is ethyl 4-(3-methylanilino)quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylanilino)quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-(3-methylanilino)quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2cccc(C)c2)c2ccccc2n1.
What is the InChIKey of ethyl 4-(3-methylanilino)quinazoline-2-carboxylate?
The InChIKey is DPXKHAYZMILRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-18(22)17-20-15-10-5-4-9-14(15)16(21-17)19-13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-(3-methylanilino)quinazoline-2-carboxylate?
ethyl 4-(3-methylanilino)quinazoline-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 5053604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).