1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione

C15H16N4O4 — CID 87725586

IUPAC1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(Cc2ccncc2)c(=O)n1CC1CC1
InChIInChI=1S/C15H16N4O4/c1-10-13(19(22)23)14(20)18(9-12-4-6-16-7-5-12)15(21)17(10)8-11-2-3-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyZTPIDRHXWFMLRM-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.08
Rot. Bonds5

About 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione

1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione (PubChem CID 87725586) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
PubChem CID87725586
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(Cc2ccncc2)c(=O)n1CC1CC1
InChIInChI=1S/C15H16N4O4/c1-10-13(19(22)23)14(20)18(9-12-4-6-16-7-5-12)15(21)17(10)8-11-2-3-11/h4-7,11H,2-3,8-9H2,1H3
InChIKeyZTPIDRHXWFMLRM-UHFFFAOYSA-N
XLogP1.08
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.08
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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Related Compounds

1-(cyclopropylmethyl)-6-methyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
CID 87725953
1,3-bis[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725856
6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 87725065
1-(furan-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87724932
5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 10142825
1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16952061
1-benzyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one
CID 2936919
5-bromo-1-(cyclopropylmethyl)-2-methyl-4-nitroimidazole
CID 15154427
1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16809673
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
(3aR,6aS)-1-(cyclopropylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97458960
1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725109

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione (CID 87725586) is 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione is Cc1c([N+](=O)[O-])c(=O)n(Cc2ccncc2)c(=O)n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is ZTPIDRHXWFMLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-10-13(19(22)23)14(20)18(9-12-4-6-16-7-5-12)15(21)17(10)8-11-2-3-11/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione?
1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 316.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-methyl-5-nitro-3-(pyridin-4-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 87725586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).