1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one

C23H21N5O2 — CID 130426884

IUPAC1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1N[C@H]1CCN1C(=O)C=C
InChIInChI=1S/C23H21N5O2/c1-2-21(29)28-13-12-20(28)27-23-19(14-25-15-26-23)22(24)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h2-11,14-15,20,24H,1,12-13H2,(H,25,26,27)/b24-22+/t20-/m1/s1
InChIKeyOUPKIASIVGJOSD-ATGHGOICSA-N
MW399.45 g/mol
LogP3.84
Rot. Bonds7

About 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 130426884) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID130426884
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1N[C@H]1CCN1C(=O)C=C
InChIInChI=1S/C23H21N5O2/c1-2-21(29)28-13-12-20(28)27-23-19(14-25-15-26-23)22(24)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h2-11,14-15,20,24H,1,12-13H2,(H,25,26,27)/b24-22+/t20-/m1/s1
InChIKeyOUPKIASIVGJOSD-ATGHGOICSA-N
XLogP3.84
TPSA91.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893
[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368575
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
(E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one
CID 145368642
[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368560
4-(4-methylpiperazin-1-yl)-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]but-2-yn-1-one
CID 130426472
N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 145368670
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
CID 145368663
(Z)-4-(dimethylamino)-3-methylsulfanyl-1-[6-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]but-2-en-1-one
CID 130426956
[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
CID 163759598
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 130426884) is 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1N[C@H]1CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is OUPKIASIVGJOSD-ATGHGOICSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-2-21(29)28-13-12-20(28)27-23-19(14-25-15-26-23)22(24)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h2-11,14-15,20,24H,1,12-13H2,(H,25,26,27)/b24-22+/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 399.45 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130426884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).