2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline

C19H21F2N7 — CID 123487503

IUPAC2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
SMILES[H]/N=C\C(/C=N/C)c1ccc(N)c(/C(=N/[H])c2cc(N3CCC(F)(F)C3)ncn2)c1
InChIInChI=1S/C19H21F2N7/c1-25-9-13(8-22)12-2-3-15(23)14(6-12)18(24)16-7-17(27-11-26-16)28-5-4-19(20,21)10-28/h2-3,6-9,11,13,22,24H,4-5,10,23H2,1H3/b22-8-,24-18-,25-9+
InChIKeyAGJWHAXMROFQJO-ICBGZYBBSA-N
MW385.42 g/mol
LogP2.75
Rot. Bonds6

About 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline

2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline (PubChem CID 123487503) has the molecular formula C19H21F2N7 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline.

Molecular Properties

Compound Name2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
PubChem CID123487503
Molecular FormulaC19H21F2N7
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
SMILES[H]/N=C\C(/C=N/C)c1ccc(N)c(/C(=N/[H])c2cc(N3CCC(F)(F)C3)ncn2)c1
InChIInChI=1S/C19H21F2N7/c1-25-9-13(8-22)12-2-3-15(23)14(6-12)18(24)16-7-17(27-11-26-16)28-5-4-19(20,21)10-28/h2-3,6-9,11,13,22,24H,4-5,10,23H2,1H3/b22-8-,24-18-,25-9+
InChIKeyAGJWHAXMROFQJO-ICBGZYBBSA-N
XLogP2.75
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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
5-fluoro-4-(1-imino-3-methyliminopropan-2-yl)-2-[6-(2-methylmorpholin-4-yl)pyrimidine-4-carboximidoyl]aniline
CID 123445599
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
[(Z)-2-[4-amino-2-fluoro-5-[6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]pyrimidine-4-carboximidoyl]phenyl]-3-iminoprop-1-enyl]-methylazanium
CID 144694603
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine
CID 123832029
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
The IUPAC name of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline (CID 123487503) is 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline.
What is the SMILES notation for 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
The canonical SMILES for 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline is [H]/N=C\C(/C=N/C)c1ccc(N)c(/C(=N/[H])c2cc(N3CCC(F)(F)C3)ncn2)c1.
What is the InChIKey of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
The InChIKey is AGJWHAXMROFQJO-ICBGZYBBSA-N. The full InChI is InChI=1S/C19H21F2N7/c1-25-9-13(8-22)12-2-3-15(23)14(6-12)18(24)16-7-17(27-11-26-16)28-5-4-19(20,21)10-28/h2-3,6-9,11,13,22,24H,4-5,10,23H2,1H3/b22-8-,24-18-,25-9+.
What are the key properties of 2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline has a molecular weight of 385.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 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-(1-imino-3-methyliminopropan-2-yl)aniline is sourced from PubChem (CID 123487503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).