6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one

C26H28N6O8 — CID 21235495

IUPAC6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccc(OCCOc3ccc(C4NC(=O)N(C)C(C)=C4[N+](=O)[O-])cc3)cc2)NC(=O)N1C
InChIInChI=1S/C26H28N6O8/c1-15-23(31(35)36)21(27-25(33)29(15)3)17-5-9-19(10-6-17)39-13-14-40-20-11-7-18(8-12-20)22-24(32(37)38)16(2)30(4)26(34)28-22/h5-12,21-22H,13-14H2,1-4H3,(H,27,33)(H,28,34)
InChIKeyYUQPJMSEFPZIHI-UHFFFAOYSA-N
MW552.54 g/mol
LogP3.55
Rot. Bonds9

About 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one

6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one (PubChem CID 21235495) has the molecular formula C26H28N6O8 and a molecular weight of 552.54 g/mol. Its IUPAC name is 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
PubChem CID21235495
Molecular FormulaC26H28N6O8
Molecular Weight552.54 g/mol
Exact Mass552.20
IUPAC Name6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCC1=C([N+](=O)[O-])C(c2ccc(OCCOc3ccc(C4NC(=O)N(C)C(C)=C4[N+](=O)[O-])cc3)cc2)NC(=O)N1C
InChIInChI=1S/C26H28N6O8/c1-15-23(31(35)36)21(27-25(33)29(15)3)17-5-9-19(10-6-17)39-13-14-40-20-11-7-18(8-12-20)22-24(32(37)38)16(2)30(4)26(34)28-22/h5-12,21-22H,13-14H2,1-4H3,(H,27,33)(H,28,34)
InChIKeyYUQPJMSEFPZIHI-UHFFFAOYSA-N
XLogP3.55
TPSA169.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one (CID 21235495) is 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one is CC1=C([N+](=O)[O-])C(c2ccc(OCCOc3ccc(C4NC(=O)N(C)C(C)=C4[N+](=O)[O-])cc3)cc2)NC(=O)N1C.
What is the InChIKey of 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The InChIKey is YUQPJMSEFPZIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O8/c1-15-23(31(35)36)21(27-25(33)29(15)3)17-5-9-19(10-6-17)39-13-14-40-20-11-7-18(8-12-20)22-24(32(37)38)16(2)30(4)26(34)28-22/h5-12,21-22H,13-14H2,1-4H3,(H,27,33)(H,28,34).
What are the key properties of 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one has a molecular weight of 552.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[4-(3,4-dimethyl-5-nitro-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]ethoxy]phenyl]-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 21235495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).