(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide

C25H27N5O2 — CID 163702440

IUPAC(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1CCCCNC(=O)/C=C/C
InChIInChI=1S/C25H27N5O2/c1-2-8-22(31)28-16-7-6-11-21-23(25(27)30-17-29-21)24(26)18-12-14-20(15-13-18)32-19-9-4-3-5-10-19/h2-5,8-10,12-15,17,26H,6-7,11,16H2,1H3,(H,28,31)(H2,27,29,30)/b8-2+,26-24+
InChIKeyKCEXLFHAODSPGP-MALKVFSKSA-N
MW429.52 g/mol
LogP4.28
Rot. Bonds10

About (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide

(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide (PubChem CID 163702440) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide
PubChem CID163702440
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1CCCCNC(=O)/C=C/C
InChIInChI=1S/C25H27N5O2/c1-2-8-22(31)28-16-7-6-11-21-23(25(27)30-17-29-21)24(26)18-12-14-20(15-13-18)32-19-9-4-3-5-10-19/h2-5,8-10,12-15,17,26H,6-7,11,16H2,1H3,(H,28,31)(H2,27,29,30)/b8-2+,26-24+
InChIKeyKCEXLFHAODSPGP-MALKVFSKSA-N
XLogP4.28
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium
CID 143651373
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
CID 145487033
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
5-[4-(3-methoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184725
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-[4-(3,4-dimethoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184743
N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
CID 145124779
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide?
The IUPAC name of (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide (CID 163702440) is (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1CCCCNC(=O)/C=C/C.
What is the InChIKey of (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide?
The InChIKey is KCEXLFHAODSPGP-MALKVFSKSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-8-22(31)28-16-7-6-11-21-23(25(27)30-17-29-21)24(26)18-12-14-20(15-13-18)32-19-9-4-3-5-10-19/h2-5,8-10,12-15,17,26H,6-7,11,16H2,1H3,(H,28,31)(H2,27,29,30)/b8-2+,26-24+.
What are the key properties of (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide?
(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide is sourced from PubChem (CID 163702440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).