[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium

C25H30N7O2+ — CID 143651373

IUPAC[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1[NH2+]CCNC(=O)/C=C/CN(C)C
InChIInChI=1S/C25H29N7O2/c1-32(2)16-6-9-21(33)28-14-15-29-25-22(24(27)30-17-31-25)23(26)18-10-12-20(13-11-18)34-19-7-4-3-5-8-19/h3-13,17,26H,14-16H2,1-2H3,(H,28,33)(H3,27,29,30,31)/p+1/b9-6+,26-23+
InChIKeyQUPMDDWQDYHTAI-XWCCYSOWSA-O
MW460.56 g/mol
LogP1.70
Rot. Bonds11

About [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium

[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium (PubChem CID 143651373) has the molecular formula C25H30N7O2+ and a molecular weight of 460.56 g/mol. Its IUPAC name is [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium.

Molecular Properties

Compound Name[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium
PubChem CID143651373
Molecular FormulaC25H30N7O2+
Molecular Weight460.56 g/mol
Exact Mass460.25
IUPAC Name[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1[NH2+]CCNC(=O)/C=C/CN(C)C
InChIInChI=1S/C25H29N7O2/c1-32(2)16-6-9-21(33)28-14-15-29-25-22(24(27)30-17-31-25)23(26)18-10-12-20(13-11-18)34-19-7-4-3-5-8-19/h3-13,17,26H,14-16H2,1-2H3,(H,28,33)(H3,27,29,30,31)/p+1/b9-6+,26-23+
InChIKeyQUPMDDWQDYHTAI-XWCCYSOWSA-O
XLogP1.70
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide
CID 163702440
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
(E)-1-[5-[[6-amino-5-(4-pyridin-3-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 138528690
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
CID 144509527
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700
5-[4-(3-methoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184725
5-[4-(4-ethylphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184739
(Z)-3-bromo-1-piperidin-1-ylprop-2-en-1-one;5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145161415
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane
CID 159035815
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium?
The IUPAC name of [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium (CID 143651373) is [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium.
What is the SMILES notation for [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium?
The canonical SMILES for [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1[NH2+]CCNC(=O)/C=C/CN(C)C.
What is the InChIKey of [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium?
The InChIKey is QUPMDDWQDYHTAI-XWCCYSOWSA-O. The full InChI is InChI=1S/C25H29N7O2/c1-32(2)16-6-9-21(33)28-14-15-29-25-22(24(27)30-17-31-25)23(26)18-10-12-20(13-11-18)34-19-7-4-3-5-8-19/h3-13,17,26H,14-16H2,1-2H3,(H,28,33)(H3,27,29,30,31)/p+1/b9-6+,26-23+.
What are the key properties of [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium?
[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium has a molecular weight of 460.56 g/mol, XLogP of 1.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium is sourced from PubChem (CID 143651373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).