2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine

C18H23F2N5O2 — CID 123832029

IUPAC2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C(/C1=CC(OCCOC)=CCC1N)c1cc(N2CCC(F)(F)C2)ncn1
InChIInChI=1S/C18H23F2N5O2/c1-26-6-7-27-12-2-3-14(21)13(8-12)17(22)15-9-16(24-11-23-15)25-5-4-18(19,20)10-25/h2,8-9,11,14,22H,3-7,10,21H2,1H3/b22-17-
InChIKeySJFHLGHSGWIHEG-XLNRJJMWSA-N
MW379.41 g/mol
LogP1.89
Rot. Bonds7

About 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine

2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine (PubChem CID 123832029) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine
PubChem CID123832029
Molecular FormulaC18H23F2N5O2
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine
SMILES[H]/N=C(/C1=CC(OCCOC)=CCC1N)c1cc(N2CCC(F)(F)C2)ncn1
InChIInChI=1S/C18H23F2N5O2/c1-26-6-7-27-12-2-3-14(21)13(8-12)17(22)15-9-16(24-11-23-15)25-5-4-18(19,20)10-25/h2,8-9,11,14,22H,3-7,10,21H2,1H3/b22-17-
InChIKeySJFHLGHSGWIHEG-XLNRJJMWSA-N
XLogP1.89
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine
CID 123707719
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
CID 123487503
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 144697096
8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 123955412
[(3S)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130372429
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 123885942
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine (CID 123832029) is 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine is [H]/N=C(/C1=CC(OCCOC)=CCC1N)c1cc(N2CCC(F)(F)C2)ncn1.
What is the InChIKey of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine?
The InChIKey is SJFHLGHSGWIHEG-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-26-6-7-27-12-2-3-14(21)13(8-12)17(22)15-9-16(24-11-23-15)25-5-4-18(19,20)10-25/h2,8-9,11,14,22H,3-7,10,21H2,1H3/b22-17-.
What are the key properties of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine?
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine has a molecular weight of 379.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 123832029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).