[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium

C27H30N5O2+ — CID 145368560

IUPAC[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\c1ccc(Oc2cccc(CC)c2)cc1)c1cncnc1[NH2+]C[C@H]1CCCN1C(=O)C=C
InChIInChI=1S/C27H29N5O2/c1-3-19-7-5-9-23(15-19)34-22-12-10-20(11-13-22)26(28)24-17-29-18-31-27(24)30-16-21-8-6-14-32(21)25(33)4-2/h4-5,7,9-13,15,17-18,21,28H,2-3,6,8,14,16H2,1H3,(H,29,30,31)/p+1/b28-26+/t21-/m1/s1
InChIKeyJTPNBSDUTQBOQQ-QGGBWGCVSA-O
MW456.57 g/mol
LogP3.62
Rot. Bonds9

About [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium

[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium (PubChem CID 145368560) has the molecular formula C27H30N5O2+ and a molecular weight of 456.57 g/mol. Its IUPAC name is [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium.

Molecular Properties

Compound Name[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
PubChem CID145368560
Molecular FormulaC27H30N5O2+
Molecular Weight456.57 g/mol
Exact Mass456.24
IUPAC Name[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
SMILES[H]/N=C(\c1ccc(Oc2cccc(CC)c2)cc1)c1cncnc1[NH2+]C[C@H]1CCCN1C(=O)C=C
InChIInChI=1S/C27H29N5O2/c1-3-19-7-5-9-23(15-19)34-22-12-10-20(11-13-22)26(28)24-17-29-18-31-27(24)30-16-21-8-6-14-32(21)25(33)4-2/h4-5,7,9-13,15,17-18,21,28H,2-3,6,8,14,16H2,1H3,(H,29,30,31)/p+1/b28-26+/t21-/m1/s1
InChIKeyJTPNBSDUTQBOQQ-QGGBWGCVSA-O
XLogP3.62
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[3-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium
CID 145368575
[5-[4-(3-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-(1-prop-2-enoylpiperidin-3-yl)azanium
CID 145368663
1-[(2R)-2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 130426884
(1-pent-2-ynoylpiperidin-4-yl)-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanium
CID 163607342
1-[(3R)-3-[[5-(3-methyl-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426838
1-[(3R)-3-[[3-fluoro-5-(4-phenoxybenzenecarboximidoyl)-4-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130426938
1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 138538944
[(2R)-1-but-2-ynoylazetidin-2-yl]methyl-[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]azanide
CID 163759598
N-(1-buta-1,3-dien-2-ylpiperidin-3-yl)-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-amine
CID 145368670
1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 159810264
1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408963
3-cyclopropyl-1-[4-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 130426893

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
The IUPAC name of [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium (CID 145368560) is [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium.
What is the SMILES notation for [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
The canonical SMILES for [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium is [H]/N=C(\c1ccc(Oc2cccc(CC)c2)cc1)c1cncnc1[NH2+]C[C@H]1CCCN1C(=O)C=C.
What is the InChIKey of [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
The InChIKey is JTPNBSDUTQBOQQ-QGGBWGCVSA-O. The full InChI is InChI=1S/C27H29N5O2/c1-3-19-7-5-9-23(15-19)34-22-12-10-20(11-13-22)26(28)24-17-29-18-31-27(24)30-16-21-8-6-14-32(21)25(33)4-2/h4-5,7,9-13,15,17-18,21,28H,2-3,6,8,14,16H2,1H3,(H,29,30,31)/p+1/b28-26+/t21-/m1/s1.
What are the key properties of [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium?
[5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium has a molecular weight of 456.57 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-ethylphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]azanium is sourced from PubChem (CID 145368560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).