2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

C22H27FN6O — CID 130414527

IUPAC2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(CCF)C(=C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C22H27FN6O/c1-15-13-29(10-9-28(15)8-7-23)20-12-19(26-14-27-20)21(25)17-11-16(3-4-18(17)24)30-22(2)5-6-22/h3-4,11-12,14,25H,1,5-10,13,24H2,2H3/b25-21-
InChIKeyLKMYJXDXDSENCV-DAFNUICNSA-N
MW410.50 g/mol
LogP3.01
Rot. Bonds7

About 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline

2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (PubChem CID 130414527) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
PubChem CID130414527
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(CCF)C(=C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C22H27FN6O/c1-15-13-29(10-9-28(15)8-7-23)20-12-19(26-14-27-20)21(25)17-11-16(3-4-18(17)24)30-22(2)5-6-22/h3-4,11-12,14,25H,1,5-10,13,24H2,2H3/b25-21-
InChIKeyLKMYJXDXDSENCV-DAFNUICNSA-N
XLogP3.01
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 123391746
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
4-(1-methylcyclopropyl)oxy-2-(6-methylpyrimidine-4-carboximidoyl)aniline
CID 165137446
2-[2-[(2R,6S)-4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethoxy]acetaldehyde
CID 156867036
2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414072

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline (CID 130414527) is 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is [H]/N=C(\c1cc(N2CCN(CCF)C(=C)C2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is LKMYJXDXDSENCV-DAFNUICNSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-15-13-29(10-9-28(15)8-7-23)20-12-19(26-14-27-20)21(25)17-11-16(3-4-18(17)24)30-22(2)5-6-22/h3-4,11-12,14,25H,1,5-10,13,24H2,2H3/b25-21-.
What are the key properties of 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline?
2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 410.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 130414527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).