6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine

C21H18FN5O2 — CID 23646058

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C21H18FN5O2/c1-13-9-15-17(27-13)7-8-18(19(15)22)29-21-16(20(23)24-12-25-21)10-26-28-11-14-5-3-2-4-6-14/h2-10,12,27H,11H2,1H3,(H2,23,24,25)/b26-10+
InChIKeyLHZCMGVBUHSXIE-NSKAYECMSA-N
MW391.41 g/mol
LogP4.33
Rot. Bonds6

About 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine (PubChem CID 23646058) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine
PubChem CID23646058
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C21H18FN5O2/c1-13-9-15-17(27-13)7-8-18(19(15)22)29-21-16(20(23)24-12-25-21)10-26-28-11-14-5-3-2-4-6-14/h2-10,12,27H,11H2,1H3,(H2,23,24,25)/b26-10+
InChIKeyLHZCMGVBUHSXIE-NSKAYECMSA-N
XLogP4.33
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cediranib
CID 9933475
Surufatinib
CID 52920501
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 943137
N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
CID 5328397
4-Anilinoquinazoline 12
CID 5329040
Type II inhibitor, 5
CID 16061468
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
5-[(1E)-(methoxyimino)methyl]-6-(quinolin-6-yloxy)pyrimidin-4-amine
CID 23644667
6-(1H-indol-5-yloxy)-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646047
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine (CID 23646058) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCc3ccccc3)ccc2[nH]1.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is LHZCMGVBUHSXIE-NSKAYECMSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13-9-15-17(27-13)7-8-18(19(15)22)29-21-16(20(23)24-12-25-21)10-26-28-11-14-5-3-2-4-6-14/h2-10,12,27H,11H2,1H3,(H2,23,24,25)/b26-10+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 391.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 23646058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).