4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline

C18H23N5O — CID 123143355

IUPAC4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1cc(N2CCCC2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O/c1-12(2)24-13-5-6-15(19)14(9-13)18(20)16-10-17(22-11-21-16)23-7-3-4-8-23/h5-6,9-12,20H,3-4,7-8,19H2,1-2H3/b20-18-
InChIKeyOITAZPNHLHHSFB-ZZEZOPTASA-N
MW325.42 g/mol
LogP2.86
Rot. Bonds5

About 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline

4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline (PubChem CID 123143355) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline.

Molecular Properties

Compound Name4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
PubChem CID123143355
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
SMILES[H]/N=C(\c1cc(N2CCCC2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O/c1-12(2)24-13-5-6-15(19)14(9-13)18(20)16-10-17(22-11-21-16)23-7-3-4-8-23/h5-6,9-12,20H,3-4,7-8,19H2,1-2H3/b20-18-
InChIKeyOITAZPNHLHHSFB-ZZEZOPTASA-N
XLogP2.86
TPSA88.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123922387
2-[6-[(2R)-2-methylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372406
4-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]morpholine-2,2,3,3,5,5,6,6-octol
CID 144694597
2-(6-chloropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 166765017
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
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243
4-[6-(1-oxo-1,4-thiazepan-4-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
CID 144795318

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline?
The IUPAC name of 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline (CID 123143355) is 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline.
What is the SMILES notation for 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline?
The canonical SMILES for 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline is [H]/N=C(\c1cc(N2CCCC2)ncn1)c1cc(OC(C)C)ccc1N.
What is the InChIKey of 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline?
The InChIKey is OITAZPNHLHHSFB-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H23N5O/c1-12(2)24-13-5-6-15(19)14(9-13)18(20)16-10-17(22-11-21-16)23-7-3-4-8-23/h5-6,9-12,20H,3-4,7-8,19H2,1-2H3/b20-18-.
What are the key properties of 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline?
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline has a molecular weight of 325.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline is sourced from PubChem (CID 123143355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).