1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one

C22H22ClFN4O2 — CID 145173930

IUPAC1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
SMILESCCn1cc(OC)c(=O)nc1Nc1cc2[nH]ccc2cc1C.Fc1ccccc1Cl
InChIInChI=1S/C16H18N4O2.C6H4ClF/c1-4-20-9-14(22-3)15(21)19-16(20)18-12-8-13-11(5-6-17-13)7-10(12)2;7-5-3-1-2-4-6(5)8/h5-9,17H,4H2,1-3H3,(H,18,19,21);1-4H
InChIKeyITFZXTSVTSHGMQ-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.28
Rot. Bonds4

About 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one

1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one (PubChem CID 145173930) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
PubChem CID145173930
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
SMILESCCn1cc(OC)c(=O)nc1Nc1cc2[nH]ccc2cc1C.Fc1ccccc1Cl
InChIInChI=1S/C16H18N4O2.C6H4ClF/c1-4-20-9-14(22-3)15(21)19-16(20)18-12-8-13-11(5-6-17-13)7-10(12)2;7-5-3-1-2-4-6(5)8/h5-9,17H,4H2,1-3H3,(H,18,19,21);1-4H
InChIKeyITFZXTSVTSHGMQ-UHFFFAOYSA-N
XLogP5.28
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290344
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290537
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290547
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-(pyridin-2-ylmethyl)anilino]pyrimidin-4-one
CID 134290566
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290699
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290718
5-chloro-1-[(3,5-difluorophenyl)methyl]-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290723
1-[(3-chloro-5-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290831
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134290891
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290894
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(1H-indol-4-ylamino)pyrimidin-4-one
CID 134290933
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
CID 134291005

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one (CID 145173930) is 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one is CCn1cc(OC)c(=O)nc1Nc1cc2[nH]ccc2cc1C.Fc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one?
The InChIKey is ITFZXTSVTSHGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.C6H4ClF/c1-4-20-9-14(22-3)15(21)19-16(20)18-12-8-13-11(5-6-17-13)7-10(12)2;7-5-3-1-2-4-6(5)8/h5-9,17H,4H2,1-3H3,(H,18,19,21);1-4H.
What are the key properties of 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one?
1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one has a molecular weight of 428.90 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluorobenzene;1-ethyl-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 145173930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).