dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol

C18H20F3N5O3 — CID 123477190

IUPACdimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol
SMILESCNc1nc(Nc2cc3oc(C(O)N(C)C)cc3cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-22-15-10(18(19,20)21)8-23-17(25-15)24-11-7-12-9(5-13(11)28-4)6-14(29-12)16(27)26(2)3/h5-8,16,27H,1-4H3,(H2,22,23,24,25)
InChIKeyYNEKMPIWYJIWBY-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.59
Rot. Bonds6

About dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol

dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol (PubChem CID 123477190) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol.

Molecular Properties

Compound Namedimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol
PubChem CID123477190
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Namedimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol
SMILESCNc1nc(Nc2cc3oc(C(O)N(C)C)cc3cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-22-15-10(18(19,20)21)8-23-17(25-15)24-11-7-12-9(5-13(11)28-4)6-14(29-12)16(27)26(2)3/h5-8,16,27H,1-4H3,(H2,22,23,24,25)
InChIKeyYNEKMPIWYJIWBY-UHFFFAOYSA-N
XLogP3.59
TPSA95.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-carboxamide
CID 71577668
8-Ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 2967744
[5-Methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone
CID 71578063
5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
CID 71578064
2-[[2-[6-(4-Fluoroanilino)-3-pyridinyl]-5-methoxy-3-methyl-1-benzofuran-6-yl]-sulfanylamino]ethanol
CID 89161448
N-(2-hydroxyethyl)-5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
CID 89611257
5-methoxy-N-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
CID 89611265
2-[5-Methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]morpholine-4-carbaldehyde
CID 89622943
N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
CID 126500285
5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-oxo-1-benzofuran-2-carboxamide
CID 129094591
3-[[5-Fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-1-benzofuran-2-carboxylic acid
CID 140022152
N-(2-hydroxyethyl)-5-methoxy-N-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
CID 145584944

Frequently Asked Questions

What is the IUPAC name of dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol?
The IUPAC name of dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol (CID 123477190) is dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol.
What is the SMILES notation for dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol?
The canonical SMILES for dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol is CNc1nc(Nc2cc3oc(C(O)N(C)C)cc3cc2OC)ncc1C(F)(F)F.
What is the InChIKey of dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol?
The InChIKey is YNEKMPIWYJIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-22-15-10(18(19,20)21)8-23-17(25-15)24-11-7-12-9(5-13(11)28-4)6-14(29-12)16(27)26(2)3/h5-8,16,27H,1-4H3,(H2,22,23,24,25).
What are the key properties of dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol?
dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol has a molecular weight of 411.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino-[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-yl]methanol is sourced from PubChem (CID 123477190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).