6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine

C20H26ClIN4O2 — CID 18452773

IUPAC6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine
SMILESCCCOC(CC)Nc1nc(C)nc(N2CCc3cc(OC)cc(Cl)c32)c1I
InChIInChI=1S/C20H26ClIN4O2/c1-5-9-28-16(6-2)25-19-17(22)20(24-12(3)23-19)26-8-7-13-10-14(27-4)11-15(21)18(13)26/h10-11,16H,5-9H2,1-4H3,(H,23,24,25)
InChIKeyYZVWOTPIDINXHT-UHFFFAOYSA-N
MW516.81 g/mol
LogP5.32
Rot. Bonds8

About 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine

6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine (PubChem CID 18452773) has the molecular formula C20H26ClIN4O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine
PubChem CID18452773
Molecular FormulaC20H26ClIN4O2
Molecular Weight516.81 g/mol
Exact Mass516.08
IUPAC Name6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine
SMILESCCCOC(CC)Nc1nc(C)nc(N2CCc3cc(OC)cc(Cl)c32)c1I
InChIInChI=1S/C20H26ClIN4O2/c1-5-9-28-16(6-2)25-19-17(22)20(24-12(3)23-19)26-8-7-13-10-14(27-4)11-15(21)18(13)26/h10-11,16H,5-9H2,1-4H3,(H,23,24,25)
InChIKeyYZVWOTPIDINXHT-UHFFFAOYSA-N
XLogP5.32
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-N-(1-methoxypentan-3-yl)-2-methylpyrimidin-4-amine
CID 10293807
5-chloro-3-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(1-cyclopropylpropyl)pyrazin-2-one
CID 18452783
5-chloro-3-(5-methoxy-7-methyl-2,3-dihydroindol-1-yl)-1-pentan-3-ylpyrazin-2-one
CID 10292096
3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-1-butan-2-yl-5-chloropyrazin-2-one
CID 10201774
3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-[(1S)-1-cyclopropylpropyl]pyrazin-2-one
CID 10274881
CID 89383890
CID 89383890
4-(5,7-dichloro-2,3-dihydroindol-1-yl)-1-(1-methoxypentan-3-yl)-6-methyltriazolo[4,5-c]pyridine
CID 70101713
4-(7-chloro-5-ethyl-2,3-dihydroindol-1-yl)-1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridine
CID 57103017
8-chloro-1-[1-[(2R)-1-methoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-6-methyl-3,4-dihydro-2H-quinoline
CID 70024309
7-chloro-1-[1-[(2R)-1,4-dimethoxybutan-2-yl]-6-methyltriazolo[4,5-c]pyridin-4-yl]-2,3-dihydroindole-5-carbonitrile
CID 57194734
3-(7-bromo-5-methoxy-2,3-dihydroindol-1-yl)-5-chloro-1-(2-methylsulfanylethyl)pyrazin-2-one
CID 10203004
2-(2-chloro-4-methoxyphenyl)-7-N-[(2R)-1-methoxybutan-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 69440633

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine?
The IUPAC name of 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine (CID 18452773) is 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine?
The canonical SMILES for 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine is CCCOC(CC)Nc1nc(C)nc(N2CCc3cc(OC)cc(Cl)c32)c1I.
What is the InChIKey of 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine?
The InChIKey is YZVWOTPIDINXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClIN4O2/c1-5-9-28-16(6-2)25-19-17(22)20(24-12(3)23-19)26-8-7-13-10-14(27-4)11-15(21)18(13)26/h10-11,16H,5-9H2,1-4H3,(H,23,24,25).
What are the key properties of 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine?
6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine has a molecular weight of 516.81 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-5-iodo-2-methyl-N-(1-propoxypropyl)pyrimidin-4-amine is sourced from PubChem (CID 18452773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).