2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine

C20H25N7O2 — CID 123707719

IUPAC2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine
SMILES[H]/N=C(/C1=CC(OC(C)C)=CCC1N)c1cc(N2CC(c3nc(C)no3)C2)ncn1
InChIInChI=1S/C20H25N7O2/c1-11(2)28-14-4-5-16(21)15(6-14)19(22)17-7-18(24-10-23-17)27-8-13(9-27)20-25-12(3)26-29-20/h4,6-7,10-11,13,16,22H,5,8-9,21H2,1-3H3/b22-19-
InChIKeyBLZRRSLNPHDQLB-QOCHGBHMSA-N
MW395.47 g/mol
LogP2.11
Rot. Bonds6

About 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine

2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine (PubChem CID 123707719) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine
PubChem CID123707719
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine
SMILES[H]/N=C(/C1=CC(OC(C)C)=CCC1N)c1cc(N2CC(c3nc(C)no3)C2)ncn1
InChIInChI=1S/C20H25N7O2/c1-11(2)28-14-4-5-16(21)15(6-14)19(22)17-7-18(24-10-23-17)27-8-13(9-27)20-25-12(3)26-29-20/h4,6-7,10-11,13,16,22H,5,8-9,21H2,1-3H3/b22-19-
InChIKeyBLZRRSLNPHDQLB-QOCHGBHMSA-N
XLogP2.11
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine with MolForge

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Related Compounds

[2-[1-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidin-4-yl]ethenyl]-4-propan-2-yloxyphenyl]hydrazine
CID 90398874
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-4-(2-methoxyethoxy)cyclohexa-2,4-dien-1-amine
CID 123832029
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
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
N'-[4-[6-(6-amino-3-propan-2-yloxycyclohexa-1,3-diene-1-carboximidoyl)-1,4-dihydropyrimidin-4-yl]piperazin-1-yl]cyclopropanecarboximidamide
CID 123984482
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 130372431
2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
6-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine
CID 129474578
3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 123564339

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine (CID 123707719) is 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine is [H]/N=C(/C1=CC(OC(C)C)=CCC1N)c1cc(N2CC(c3nc(C)no3)C2)ncn1.
What is the InChIKey of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?
The InChIKey is BLZRRSLNPHDQLB-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-11(2)28-14-4-5-16(21)15(6-14)19(22)17-7-18(24-10-23-17)27-8-13(9-27)20-25-12(3)26-29-20/h4,6-7,10-11,13,16,22H,5,8-9,21H2,1-3H3/b22-19-.
What are the key properties of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?
2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine has a molecular weight of 395.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 123707719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).