1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione

C19H21N7O5 — CID 2874437

IUPAC1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O
InChIInChI=1S/C19H21N7O5/c1-21-17-16(18(28)22(2)19(21)29)25(12-20-17)11-15(27)24-9-7-23(8-10-24)13-3-5-14(6-4-13)26(30)31/h3-6,12H,7-11H2,1-2H3
InChIKeyBGZYPADYURYJQJ-UHFFFAOYSA-N
MW427.42 g/mol
LogP-0.31
Rot. Bonds4

About 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 2874437) has the molecular formula C19H21N7O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID2874437
Molecular FormulaC19H21N7O5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O
InChIInChI=1S/C19H21N7O5/c1-21-17-16(18(28)22(2)19(21)29)25(12-20-17)11-15(27)24-9-7-23(8-10-24)13-3-5-14(6-4-13)26(30)31/h3-6,12H,7-11H2,1-2H3
InChIKeyBGZYPADYURYJQJ-UHFFFAOYSA-N
XLogP-0.31
TPSA128.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione (CID 2874437) is 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is BGZYPADYURYJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O5/c1-21-17-16(18(28)22(2)19(21)29)25(12-20-17)11-15(27)24-9-7-23(8-10-24)13-3-5-14(6-4-13)26(30)31/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 427.42 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 2874437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).