2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C26H30N4O7 — CID 42661049

IUPAC2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C26H30N4O7/c1-5-12-29-17(3)22(25(32)37-14-13-36-4)23(28-26(29)33)18-8-10-20(11-9-18)27-24(31)19-7-6-16(2)21(15-19)30(34)35/h6-11,15,23H,5,12-14H2,1-4H3,(H,27,31)(H,28,33)
InChIKeyAKMWRGFAYNIDOG-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.10
Rot. Bonds10

About 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661049) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661049
Molecular FormulaC26H30N4O7
Molecular Weight510.55 g/mol
Exact Mass510.21
IUPAC Name2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)C(C(=O)OCCOC)=C1C
InChIInChI=1S/C26H30N4O7/c1-5-12-29-17(3)22(25(32)37-14-13-36-4)23(28-26(29)33)18-8-10-20(11-9-18)27-24(31)19-7-6-16(2)21(15-19)30(34)35/h6-11,15,23H,5,12-14H2,1-4H3,(H,27,31)(H,28,33)
InChIKeyAKMWRGFAYNIDOG-UHFFFAOYSA-N
XLogP4.10
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 6-[4-[(4-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661046
methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098684
2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756532
2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3909520
2-methoxyethyl 6-[4-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661050
ethyl 6-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42660960
methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3953927
methyl 6-[4-[(3-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756559
2-methoxyethyl (6S)-6-(4-methoxycarbonylphenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32954920
2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661035
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
methyl (6R)-6-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098798

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661049) is 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)C(C(=O)OCCOC)=C1C.
What is the InChIKey of 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AKMWRGFAYNIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-5-12-29-17(3)22(25(32)37-14-13-36-4)23(28-26(29)33)18-8-10-20(11-9-18)27-24(31)19-7-6-16(2)21(15-19)30(34)35/h6-11,15,23H,5,12-14H2,1-4H3,(H,27,31)(H,28,33).
What are the key properties of 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).