3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one

C20H16ClN5O — CID 135843325

IUPAC3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one
SMILESCCc1nc(N=C2C(=O)Nc3ccccc32)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5O/c1-2-14-16(11-7-9-12(21)10-8-11)18(22)26-20(24-14)25-17-13-5-3-4-6-15(13)23-19(17)27/h3-10H,2H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyPKNUSQBHVCBGQF-UHFFFAOYSA-N
MW377.84 g/mol
LogP4.01
Rot. Bonds3

About 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one

3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one (PubChem CID 135843325) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one
PubChem CID135843325
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one
SMILESCCc1nc(N=C2C(=O)Nc3ccccc32)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClN5O/c1-2-14-16(11-7-9-12(21)10-8-11)18(22)26-20(24-14)25-17-13-5-3-4-6-15(13)23-19(17)27/h3-10H,2H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyPKNUSQBHVCBGQF-UHFFFAOYSA-N
XLogP4.01
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one?
The IUPAC name of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one (CID 135843325) is 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one.
What is the SMILES notation for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one?
The canonical SMILES for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one is CCc1nc(N=C2C(=O)Nc3ccccc32)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one?
The InChIKey is PKNUSQBHVCBGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-2-14-16(11-7-9-12(21)10-8-11)18(22)26-20(24-14)25-17-13-5-3-4-6-15(13)23-19(17)27/h3-10H,2H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one?
3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one has a molecular weight of 377.84 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]imino-1H-indol-2-one is sourced from PubChem (CID 135843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).