ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate

C23H31FN4O4 — CID 91029545

IUPACethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate
SMILESCCOC(=O)C=CCNn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C(C)C)c1=O
InChIInChI=1S/C23H31FN4O4/c1-4-32-21(29)11-8-12-25-28-22(30)17-13-18(24)19(26-16-9-6-5-7-10-16)14-20(17)27(15(2)3)23(28)31/h8,11,13-16,25-26H,4-7,9-10,12H2,1-3H3
InChIKeyDHAWCNHLDKYVAK-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.29
Rot. Bonds8

About ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate

ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate (PubChem CID 91029545) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate
PubChem CID91029545
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Nameethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate
SMILESCCOC(=O)C=CCNn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C(C)C)c1=O
InChIInChI=1S/C23H31FN4O4/c1-4-32-21(29)11-8-12-25-28-22(30)17-13-18(24)19(26-16-9-6-5-7-10-16)14-20(17)27(15(2)3)23(28)31/h8,11,13-16,25-26H,4-7,9-10,12H2,1-3H3
InChIKeyDHAWCNHLDKYVAK-UHFFFAOYSA-N
XLogP3.29
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]carbamic acid
CID 68588182
(E)-4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]but-2-enoic acid
CID 59311010
3-amino-7-(cyclohexylamino)-6-fluoro-1-propan-2-ylquinazoline-2,4-dione
CID 59311165
2-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]acetic acid
CID 59311327
4-[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]oxybutanoic acid
CID 59311084
ethyl (E)-4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
CID 59311125
ethyl 4-(1-cyclopentyl-6,7-difluoro-2,4-dioxoquinazolin-3-yl)but-2-enoate
CID 91455750
methyl 4-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]amino]pentanoate
CID 59311088
ethyl 4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]-2-methoxybutanoate
CID 59311209
ethyl 2-[2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]ethylamino]acetate
CID 59311158
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-2,4-dioxoquinazolin-3-yl]oxyacetic acid
CID 25028694
7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
CID 68590320

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate?
The IUPAC name of ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate (CID 91029545) is ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate?
The canonical SMILES for ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate is CCOC(=O)C=CCNn1c(=O)c2cc(F)c(NC3CCCCC3)cc2n(C(C)C)c1=O.
What is the InChIKey of ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate?
The InChIKey is DHAWCNHLDKYVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-4-32-21(29)11-8-12-25-28-22(30)17-13-18(24)19(26-16-9-6-5-7-10-16)14-20(17)27(15(2)3)23(28)31/h8,11,13-16,25-26H,4-7,9-10,12H2,1-3H3.
What are the key properties of ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate?
ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate has a molecular weight of 446.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(cyclohexylamino)-6-fluoro-2,4-dioxo-1-propan-2-ylquinazolin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 91029545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).