5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine

C21H22ClN5 — CID 163290233

IUPAC5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1CN1CCc2c(-c3cccc(Cl)c3)cccc21
InChIInChI=1S/C21H22ClN5/c1-2-18-17(20(23)26-21(24)25-18)12-27-10-9-16-15(7-4-8-19(16)27)13-5-3-6-14(22)11-13/h3-8,11H,2,9-10,12H2,1H3,(H4,23,24,25,26)
InChIKeyKZZBUFYPVCMXOL-UHFFFAOYSA-N
MW379.90 g/mol
LogP4.09
Rot. Bonds4

About 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine

5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 163290233) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID163290233
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1CN1CCc2c(-c3cccc(Cl)c3)cccc21
InChIInChI=1S/C21H22ClN5/c1-2-18-17(20(23)26-21(24)25-18)12-27-10-9-16-15(7-4-8-19(16)27)13-5-3-6-14(22)11-13/h3-8,11H,2,9-10,12H2,1H3,(H4,23,24,25,26)
InChIKeyKZZBUFYPVCMXOL-UHFFFAOYSA-N
XLogP4.09
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine (CID 163290233) is 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1CN1CCc2c(-c3cccc(Cl)c3)cccc21.
What is the InChIKey of 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is KZZBUFYPVCMXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-2-18-17(20(23)26-21(24)25-18)12-27-10-9-16-15(7-4-8-19(16)27)13-5-3-6-14(22)11-13/h3-8,11H,2,9-10,12H2,1H3,(H4,23,24,25,26).
What are the key properties of 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine?
5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 379.90 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)-2,3-dihydroindol-1-yl]methyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 163290233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).