2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine

C42H52N10O8 — CID 161436210

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine
SMILESCOc1ccc(/C=C/c2nc(N3CCOCC3)c(N)c(N3CCOCC3)n2)cc1.COc1ccc(/C=C/c2nc(N3CCOCC3)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H25N5O5.C21H27N5O3/c1-29-17-5-2-16(3-6-17)4-7-18-22-20(24-8-12-30-13-9-24)19(26(27)28)21(23-18)25-10-14-31-15-11-25;1-27-17-5-2-16(3-6-17)4-7-18-23-20(25-8-12-28-13-9-25)19(22)21(24-18)26-10-14-29-15-11-26/h2-7H,8-15H2,1H3;2-7H,8-15,22H2,1H3/b2*7-4+
InChIKeyVYRHEYPZIFFIMP-YZMNHHIASA-N
MW824.94 g/mol
LogP4.15
Rot. Bonds11

About 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine

2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine (PubChem CID 161436210) has the molecular formula C42H52N10O8 and a molecular weight of 824.94 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine
PubChem CID161436210
Molecular FormulaC42H52N10O8
Molecular Weight824.94 g/mol
Exact Mass824.40
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine
SMILESCOc1ccc(/C=C/c2nc(N3CCOCC3)c(N)c(N3CCOCC3)n2)cc1.COc1ccc(/C=C/c2nc(N3CCOCC3)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H25N5O5.C21H27N5O3/c1-29-17-5-2-16(3-6-17)4-7-18-22-20(24-8-12-30-13-9-24)19(26(27)28)21(23-18)25-10-14-31-15-11-25;1-27-17-5-2-16(3-6-17)4-7-18-23-20(25-8-12-28-13-9-25)19(22)21(24-18)26-10-14-29-15-11-26/h2-7H,8-15H2,1H3;2-7H,8-15,22H2,1H3/b2*7-4+
InChIKeyVYRHEYPZIFFIMP-YZMNHHIASA-N
XLogP4.15
TPSA189.06 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine with MolForge

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Related Compounds

2-[2-(4-fluorophenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine
CID 66913072
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
13-[4-[(E)-2-[4,6-bis[(E)-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 132506106
3-[(4-methoxyphenyl)methoxy]-5-morpholin-4-yl-2-nitroaniline
CID 139331354
3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 163977396
2-amino-4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-ylpyridine-3,5-dicarbonitrile
CID 6235520
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220849
4-(2-ethoxy-6-methyl-5-nitropyrimidin-4-yl)morpholine
CID 10635583
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
(2Z,4E)-5-(4-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)penta-2,4-dien-1-one
CID 155927198
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
4-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 164612049

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine (CID 161436210) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine is COc1ccc(/C=C/c2nc(N3CCOCC3)c(N)c(N3CCOCC3)n2)cc1.COc1ccc(/C=C/c2nc(N3CCOCC3)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine?
The InChIKey is VYRHEYPZIFFIMP-YZMNHHIASA-N. The full InChI is InChI=1S/C21H25N5O5.C21H27N5O3/c1-29-17-5-2-16(3-6-17)4-7-18-22-20(24-8-12-30-13-9-24)19(26(27)28)21(23-18)25-10-14-31-15-11-25;1-27-17-5-2-16(3-6-17)4-7-18-23-20(25-8-12-28-13-9-25)19(22)21(24-18)26-10-14-29-15-11-26/h2-7H,8-15H2,1H3;2-7H,8-15,22H2,1H3/b2*7-4+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine has a molecular weight of 824.94 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-dimorpholin-4-ylpyrimidin-5-amine;4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-yl-5-nitropyrimidin-4-yl]morpholine is sourced from PubChem (CID 161436210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).