1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione

C17H19N3O5 — CID 87725546

IUPAC1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(CC3CC3)c2=O)cc1
InChIInChI=1S/C17H19N3O5/c1-11-15(20(23)24)16(21)19(17(22)18(11)9-12-3-4-12)10-13-5-7-14(25-2)8-6-13/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyBFQBBGRGCBFKOW-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.69
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione

1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 87725546) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
PubChem CID87725546
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(CC3CC3)c2=O)cc1
InChIInChI=1S/C17H19N3O5/c1-11-15(20(23)24)16(21)19(17(22)18(11)9-12-3-4-12)10-13-5-7-14(25-2)8-6-13/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyBFQBBGRGCBFKOW-UHFFFAOYSA-N
XLogP1.69
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione (CID 87725546) is 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione is COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(C)n(CC3CC3)c2=O)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is BFQBBGRGCBFKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-11-15(20(23)24)16(21)19(17(22)18(11)9-12-3-4-12)10-13-5-7-14(25-2)8-6-13/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione?
1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 345.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 87725546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).