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

C20H24FN7 — CID 123987500

IUPAC2-[6-[3-(fluoromethyl)pyrrolidin-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(CF)C3)ncn2)c1
InChIInChI=1S/C20H24FN7/c1-25-10-15(9-22)14-2-3-17(23)16(6-14)20(24)18-7-19(27-12-26-18)28-5-4-13(8-21)11-28/h2-3,6-7,9-10,12-13,15,22,24H,4-5,8,11,23H2,1H3/b22-9-,24-20-,25-10+
InChIKeyKSSHFRHBELZLQF-SDJVQDMUSA-N
MW381.46 g/mol
LogP2.70
Rot. Bonds7

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

2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline (PubChem CID 123987500) has the molecular formula C20H24FN7 and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline.

Molecular Properties

Compound Name2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline
PubChem CID123987500
Molecular FormulaC20H24FN7
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name2-[6-[3-(fluoromethyl)pyrrolidin-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(CF)C3)ncn2)c1
InChIInChI=1S/C20H24FN7/c1-25-10-15(9-22)14-2-3-17(23)16(6-14)20(24)18-7-19(27-12-26-18)28-5-4-13(8-21)11-28/h2-3,6-7,9-10,12-13,15,22,24H,4-5,8,11,23H2,1H3/b22-9-,24-20-,25-10+
InChIKeyKSSHFRHBELZLQF-SDJVQDMUSA-N
XLogP2.70
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.70
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

Rilpivirine
CID 6451164
Dapivirine
CID 214347
Rilpivirine Hydrochloride
CID 11711114
Crozbaciclib
CID 129202507
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766
4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 488777
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270789
Rilpivirine, (Z)-
CID 5270790

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
The IUPAC name of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline (CID 123987500) is 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline.
What is the SMILES notation for 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
The canonical SMILES for 2-[6-[3-(fluoromethyl)pyrrolidin-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(CF)C3)ncn2)c1.
What is the InChIKey of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
The InChIKey is KSSHFRHBELZLQF-SDJVQDMUSA-N. The full InChI is InChI=1S/C20H24FN7/c1-25-10-15(9-22)14-2-3-17(23)16(6-14)20(24)18-7-19(27-12-26-18)28-5-4-13(8-21)11-28/h2-3,6-7,9-10,12-13,15,22,24H,4-5,8,11,23H2,1H3/b22-9-,24-20-,25-10+.
What are the key properties of 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline?
2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline has a molecular weight of 381.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-imino-3-methyliminopropan-2-yl)aniline is sourced from PubChem (CID 123987500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).