3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione

C23H28N6O3 — CID 58603033

IUPAC3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione
SMILESCN1CCN(Cc2ccc(-c3ccc(/C=N/N(C)c4cc(=O)n(C)c(=O)[nH]4)o3)cc2)CC1
InChIInChI=1S/C23H28N6O3/c1-26-10-12-29(13-11-26)16-17-4-6-18(7-5-17)20-9-8-19(32-20)15-24-28(3)21-14-22(30)27(2)23(31)25-21/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,31)/b24-15+
InChIKeyGMOPCGGWPDLZHD-BUVRLJJBSA-N
MW436.52 g/mol
LogP1.55
Rot. Bonds6

About 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione

3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione (PubChem CID 58603033) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione
PubChem CID58603033
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione
SMILESCN1CCN(Cc2ccc(-c3ccc(/C=N/N(C)c4cc(=O)n(C)c(=O)[nH]4)o3)cc2)CC1
InChIInChI=1S/C23H28N6O3/c1-26-10-12-29(13-11-26)16-17-4-6-18(7-5-17)20-9-8-19(32-20)15-24-28(3)21-14-22(30)27(2)23(31)25-21/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,31)/b24-15+
InChIKeyGMOPCGGWPDLZHD-BUVRLJJBSA-N
XLogP1.55
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione (CID 58603033) is 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione is CN1CCN(Cc2ccc(-c3ccc(/C=N/N(C)c4cc(=O)n(C)c(=O)[nH]4)o3)cc2)CC1.
What is the InChIKey of 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is GMOPCGGWPDLZHD-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-26-10-12-29(13-11-26)16-17-4-6-18(7-5-17)20-9-8-19(32-20)15-24-28(3)21-14-22(30)27(2)23(31)25-21/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,31)/b24-15+.
What are the key properties of 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione?
3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 436.52 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[methyl-[(E)-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-yl]methylideneamino]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 58603033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).