5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione

C19H15IN4O6 — CID 10142825

IUPAC5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESCc1c(I)c(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15IN4O6/c1-12-17(20)18(25)22(11-14-4-8-16(9-5-14)24(29)30)19(26)21(12)10-13-2-6-15(7-3-13)23(27)28/h2-9H,10-11H2,1H3
InChIKeyLPUOGPVRYRJLTK-UHFFFAOYSA-N
MW522.26 g/mol
LogP2.84
Rot. Bonds6

About 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione

5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 10142825) has the molecular formula C19H15IN4O6 and a molecular weight of 522.26 g/mol. Its IUPAC name is 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
PubChem CID10142825
Molecular FormulaC19H15IN4O6
Molecular Weight522.26 g/mol
Exact Mass522.00
IUPAC Name5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESCc1c(I)c(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15IN4O6/c1-12-17(20)18(25)22(11-14-4-8-16(9-5-14)24(29)30)19(26)21(12)10-13-2-6-15(7-3-13)23(27)28/h2-9H,10-11H2,1H3
InChIKeyLPUOGPVRYRJLTK-UHFFFAOYSA-N
XLogP2.84
TPSA130.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

1,3-bis[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725856
2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
CID 23008585
1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87724932
6-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 24730405
6-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 2765304
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
1-benzyl-3-(3-methylphenyl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 42863008
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
3-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46246393
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
6-amino-1-butyl-5-morpholin-4-yl-3-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 9355255
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19117763

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione (CID 10142825) is 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione is Cc1c(I)c(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is LPUOGPVRYRJLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN4O6/c1-12-17(20)18(25)22(11-14-4-8-16(9-5-14)24(29)30)19(26)21(12)10-13-2-6-15(7-3-13)23(27)28/h2-9H,10-11H2,1H3.
What are the key properties of 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione?
5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 522.26 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10142825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).