2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

C18H23N5O3S — CID 123922387

IUPAC2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CC(S(C)(=O)=O)C2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O3S/c1-11(2)26-12-4-5-15(19)14(6-12)18(20)16-7-17(22-10-21-16)23-8-13(9-23)27(3,24)25/h4-7,10-11,13,20H,8-9,19H2,1-3H3/b20-18-
InChIKeyHDHICPFAYVWSPP-ZZEZOPTASA-N
MW389.48 g/mol
LogP1.50
Rot. Bonds6

About 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline

2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (PubChem CID 123922387) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
PubChem CID123922387
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CC(S(C)(=O)=O)C2)ncn1)c1cc(OC(C)C)ccc1N
InChIInChI=1S/C18H23N5O3S/c1-11(2)26-12-4-5-15(19)14(6-12)18(20)16-7-17(22-10-21-16)23-8-13(9-23)27(3,24)25/h4-7,10-11,13,20H,8-9,19H2,1-3H3/b20-18-
InChIKeyHDHICPFAYVWSPP-ZZEZOPTASA-N
XLogP1.50
TPSA122.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
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
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 144697096
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The IUPAC name of 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline (CID 123922387) is 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is [H]/N=C(\c1cc(N2CC(S(C)(=O)=O)C2)ncn1)c1cc(OC(C)C)ccc1N.
What is the InChIKey of 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
The InChIKey is HDHICPFAYVWSPP-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-11(2)26-12-4-5-15(19)14(6-12)18(20)16-7-17(22-10-21-16)23-8-13(9-23)27(3,24)25/h4-7,10-11,13,20H,8-9,19H2,1-3H3/b20-18-.
What are the key properties of 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline?
2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline has a molecular weight of 389.48 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 123922387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).