N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

C16H16F2N4O — CID 175702369

IUPACN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCOc1cc(F)c(F)c2c1cc(C)n2CCNc1ccncn1
InChIInChI=1S/C16H16F2N4O/c1-10-7-11-13(23-2)8-12(17)15(18)16(11)22(10)6-5-20-14-3-4-19-9-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,19,20,21)
InChIKeyAJWOADWOYMESCT-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.14
Rot. Bonds5

About N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine

N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 175702369) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID175702369
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine
SMILESCOc1cc(F)c(F)c2c1cc(C)n2CCNc1ccncn1
InChIInChI=1S/C16H16F2N4O/c1-10-7-11-13(23-2)8-12(17)15(18)16(11)22(10)6-5-20-14-3-4-19-9-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,19,20,21)
InChIKeyAJWOADWOYMESCT-UHFFFAOYSA-N
XLogP3.14
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine (CID 175702369) is N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is COc1cc(F)c(F)c2c1cc(C)n2CCNc1ccncn1.
What is the InChIKey of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is AJWOADWOYMESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O/c1-10-7-11-13(23-2)8-12(17)15(18)16(11)22(10)6-5-20-14-3-4-19-9-21-14/h3-4,7-9H,5-6H2,1-2H3,(H,19,20,21).
What are the key properties of N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine?
N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 318.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-difluoro-4-methoxy-2-methylindol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 175702369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).