[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium

C22H34N6O2P+ — CID 90823535

IUPAC[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CN1CCN(CCOc2c(C)cc(Cc3cnc(N)nc3N)cc2OC)CC1
InChIInChI=1S/C22H34N6O2P/c1-16-11-17(12-18-14-25-22(24)26-21(18)23)13-19(29-2)20(16)30-10-9-27-5-7-28(8-6-27)15-31(3)4/h11,13-14H,3,5-10,12,15H2,1-2,4H3,(H4,23,24,25,26)/q+1
InChIKeySBDCBIKMURUSFN-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.05
Rot. Bonds9

About [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium

[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium (PubChem CID 90823535) has the molecular formula C22H34N6O2P+ and a molecular weight of 445.53 g/mol. Its IUPAC name is [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium.

Molecular Properties

Compound Name[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium
PubChem CID90823535
Molecular FormulaC22H34N6O2P+
Molecular Weight445.53 g/mol
Exact Mass445.25
IUPAC Name[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CN1CCN(CCOc2c(C)cc(Cc3cnc(N)nc3N)cc2OC)CC1
InChIInChI=1S/C22H34N6O2P/c1-16-11-17(12-18-14-25-22(24)26-21(18)23)13-19(29-2)20(16)30-10-9-27-5-7-28(8-6-27)15-31(3)4/h11,13-14H,3,5-10,12,15H2,1-2,4H3,(H4,23,24,25,26)/q+1
InChIKeySBDCBIKMURUSFN-UHFFFAOYSA-N
XLogP2.05
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium?
The IUPAC name of [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium (CID 90823535) is [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium.
What is the SMILES notation for [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium?
The canonical SMILES for [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium is C=[P+](C)CN1CCN(CCOc2c(C)cc(Cc3cnc(N)nc3N)cc2OC)CC1.
What is the InChIKey of [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium?
The InChIKey is SBDCBIKMURUSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2P/c1-16-11-17(12-18-14-25-22(24)26-21(18)23)13-19(29-2)20(16)30-10-9-27-5-7-28(8-6-27)15-31(3)4/h11,13-14H,3,5-10,12,15H2,1-2,4H3,(H4,23,24,25,26)/q+1.
What are the key properties of [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium?
[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium has a molecular weight of 445.53 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]ethyl]piperazin-1-yl]methyl-methyl-methylidenephosphanium is sourced from PubChem (CID 90823535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).