1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione

C20H19N3O6 — CID 143044407

IUPAC1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-28-16-7-3-14(4-8-16)11-21-13-18(23(26)27)19(24)22(20(21)25)12-15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3
InChIKeyKYKRBKPQIAMDEF-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.03
Rot. Bonds7

About 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione

1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 143044407) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID143044407
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-28-16-7-3-14(4-8-16)11-21-13-18(23(26)27)19(24)22(20(21)25)12-15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3
InChIKeyKYKRBKPQIAMDEF-UHFFFAOYSA-N
XLogP2.03
TPSA105.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
1,3-bis[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725856
1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87724932
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
N-(4-methoxy-2-nitrophenyl)-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110382372
1-[(4-fluorophenyl)methyl]-N-(4-methoxy-2-nitrophenyl)-6-oxopyridine-3-carboxamide
CID 110382384
6-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 2765304
1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725109
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
5-[(3-ethyl-2-pyridinyl)amino]-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 154709738
5-[(4-methoxyphenyl)methyl]-9-nitroimidazo[1,5-a]quinoxalin-4-one
CID 11221830

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione (CID 143044407) is 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione is COc1ccc(Cn2cc([N+](=O)[O-])c(=O)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is KYKRBKPQIAMDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-28-16-7-3-14(4-8-16)11-21-13-18(23(26)27)19(24)22(20(21)25)12-15-5-9-17(29-2)10-6-15/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 397.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 143044407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).