[2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium

C19H21F3N4O3P+ — CID 164544665

IUPAC[2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium
SMILESCOc1cc(C[P+](C)=O)c2[nH]c(-c3nc(NC(C)CO)ncc3C(F)(F)F)cc2c1
InChIInChI=1S/C19H21F3N4O3P/c1-10(8-27)24-18-23-7-14(19(20,21)22)17(26-18)15-6-11-4-13(29-2)5-12(9-30(3)28)16(11)25-15/h4-7,10,25,27H,8-9H2,1-3H3,(H,23,24,26)/q+1
InChIKeyYDBNWMLAAXFIIH-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.40
Rot. Bonds7

About [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium

[2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium (PubChem CID 164544665) has the molecular formula C19H21F3N4O3P+ and a molecular weight of 441.37 g/mol. Its IUPAC name is [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium.

Molecular Properties

Compound Name[2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium
PubChem CID164544665
Molecular FormulaC19H21F3N4O3P+
Molecular Weight441.37 g/mol
Exact Mass441.13
IUPAC Name[2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium
SMILESCOc1cc(C[P+](C)=O)c2[nH]c(-c3nc(NC(C)CO)ncc3C(F)(F)F)cc2c1
InChIInChI=1S/C19H21F3N4O3P/c1-10(8-27)24-18-23-7-14(19(20,21)22)17(26-18)15-6-11-4-13(29-2)5-12(9-30(3)28)16(11)25-15/h4-7,10,25,27H,8-9H2,1-3H3,(H,23,24,26)/q+1
InChIKeyYDBNWMLAAXFIIH-UHFFFAOYSA-N
XLogP4.40
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium?
The IUPAC name of [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium (CID 164544665) is [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium.
What is the SMILES notation for [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium?
The canonical SMILES for [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium is COc1cc(C[P+](C)=O)c2[nH]c(-c3nc(NC(C)CO)ncc3C(F)(F)F)cc2c1.
What is the InChIKey of [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium?
The InChIKey is YDBNWMLAAXFIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3P/c1-10(8-27)24-18-23-7-14(19(20,21)22)17(26-18)15-6-11-4-13(29-2)5-12(9-30(3)28)16(11)25-15/h4-7,10,25,27H,8-9H2,1-3H3,(H,23,24,26)/q+1.
What are the key properties of [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium?
[2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium has a molecular weight of 441.37 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium is sourced from PubChem (CID 164544665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).