3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate

C26H29N7O5 — CID 90751088

IUPAC3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate
SMILESCc1cccc(C/N=N/c2cc(N3CCOCC3)nc(CCCOC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C26H29N7O5/c1-19-4-2-5-20(16-19)18-27-31-24-17-25(32-11-14-37-15-12-32)30-23(29-24)6-3-13-38-26(34)28-21-7-9-22(10-8-21)33(35)36/h2,4-5,7-10,16-17H,3,6,11-15,18H2,1H3,(H,28,34)/b31-27+
InChIKeyFANSCJHUSHEGGA-TVKQRKNISA-N
MW519.56 g/mol
LogP5.00
Rot. Bonds10

About 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate

3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate (PubChem CID 90751088) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate
PubChem CID90751088
Molecular FormulaC26H29N7O5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate
SMILESCc1cccc(C/N=N/c2cc(N3CCOCC3)nc(CCCOC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C26H29N7O5/c1-19-4-2-5-20(16-19)18-27-31-24-17-25(32-11-14-37-15-12-32)30-23(29-24)6-3-13-38-26(34)28-21-7-9-22(10-8-21)33(35)36/h2,4-5,7-10,16-17H,3,6,11-15,18H2,1H3,(H,28,34)/b31-27+
InChIKeyFANSCJHUSHEGGA-TVKQRKNISA-N
XLogP5.00
TPSA144.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl N-(4-methylphenyl)carbamate
CID 91376685
(2,6-dimorpholin-4-ylpyrimidin-4-yl)-[(3-methylphenyl)methyl]diazene
CID 91896224
1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine
CID 90880187
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
[4-[2-(2,3-dimethoxyphenyl)ethoxy]-6-morpholin-4-yl-2-pyridinyl]-[(3-methylphenyl)methyl]diazene
CID 91396544
3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-yl-2-pyridinyl]propan-1-ol
CID 91061886
2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]ethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 11713445
4-[[6-[(3-methylphenyl)methyldiazenyl]-4-morpholin-4-yl-2-pyridinyl]oxy]butanenitrile
CID 91056793
3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid
CID 91101589
(4-nitrophenyl) N-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141446829
3-[4-[2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-yl-2-pyridinyl]propyl carbamate
CID 150980685
butyl N-(4-nitrophenyl)carbamate
CID 522878

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate?
The IUPAC name of 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate (CID 90751088) is 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate is Cc1cccc(C/N=N/c2cc(N3CCOCC3)nc(CCCOC(=O)Nc3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate?
The InChIKey is FANSCJHUSHEGGA-TVKQRKNISA-N. The full InChI is InChI=1S/C26H29N7O5/c1-19-4-2-5-20(16-19)18-27-31-24-17-25(32-11-14-37-15-12-32)30-23(29-24)6-3-13-38-26(34)28-21-7-9-22(10-8-21)33(35)36/h2,4-5,7-10,16-17H,3,6,11-15,18H2,1H3,(H,28,34)/b31-27+.
What are the key properties of 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate?
3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate has a molecular weight of 519.56 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 90751088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).