3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine

C42H59N9O8 — CID 159113747

IUPAC3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine
SMILESCOc1cc(O/C(C#N)=C/Nc2ccccc2)c(C(C)C)cc1C.COc1cc(Oc2cnc(NCC(O)CO)nc2N)c(C(C)C)cc1C.NC(N)=NCC(O)CO
InChIInChI=1S/C20H22N2O2.C18H26N4O4.C4H11N3O2/c1-14(2)18-10-15(3)19(23-4)11-20(18)24-17(12-21)13-22-16-8-6-5-7-9-16;1-10(2)13-5-11(3)14(25-4)6-15(13)26-16-8-21-18(22-17(16)19)20-7-12(24)9-23;5-4(6)7-1-3(9)2-8/h5-11,13-14,22H,1-4H3;5-6,8,10,12,23-24H,7,9H2,1-4H3,(H3,19,20,21,22);3,8-9H,1-2H2,(H4,5,6,7)/b17-13+;;
InChIKeyKEUYYEVJSDHPTL-ZEIDDFDZSA-N
MW817.99 g/mol
LogP4.65
Rot. Bonds17

About 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine

3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine (PubChem CID 159113747) has the molecular formula C42H59N9O8 and a molecular weight of 817.99 g/mol. Its IUPAC name is 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine.

Molecular Properties

Compound Name3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine
PubChem CID159113747
Molecular FormulaC42H59N9O8
Molecular Weight817.99 g/mol
Exact Mass817.45
IUPAC Name3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine
SMILESCOc1cc(O/C(C#N)=C/Nc2ccccc2)c(C(C)C)cc1C.COc1cc(Oc2cnc(NCC(O)CO)nc2N)c(C(C)C)cc1C.NC(N)=NCC(O)CO
InChIInChI=1S/C20H22N2O2.C18H26N4O4.C4H11N3O2/c1-14(2)18-10-15(3)19(23-4)11-20(18)24-17(12-21)13-22-16-8-6-5-7-9-16;1-10(2)13-5-11(3)14(25-4)6-15(13)26-16-8-21-18(22-17(16)19)20-7-12(24)9-23;5-4(6)7-1-3(9)2-8/h5-11,13-14,22H,1-4H3;5-6,8,10,12,23-24H,7,9H2,1-4H3,(H3,19,20,21,22);3,8-9H,1-2H2,(H4,5,6,7)/b17-13+;;
InChIKeyKEUYYEVJSDHPTL-ZEIDDFDZSA-N
XLogP4.65
TPSA281.89 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 54.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine?
The IUPAC name of 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine (CID 159113747) is 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine.
What is the SMILES notation for 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine?
The canonical SMILES for 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine is COc1cc(O/C(C#N)=C/Nc2ccccc2)c(C(C)C)cc1C.COc1cc(Oc2cnc(NCC(O)CO)nc2N)c(C(C)C)cc1C.NC(N)=NCC(O)CO.
What is the InChIKey of 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine?
The InChIKey is KEUYYEVJSDHPTL-ZEIDDFDZSA-N. The full InChI is InChI=1S/C20H22N2O2.C18H26N4O4.C4H11N3O2/c1-14(2)18-10-15(3)19(23-4)11-20(18)24-17(12-21)13-22-16-8-6-5-7-9-16;1-10(2)13-5-11(3)14(25-4)6-15(13)26-16-8-21-18(22-17(16)19)20-7-12(24)9-23;5-4(6)7-1-3(9)2-8/h5-11,13-14,22H,1-4H3;5-6,8,10,12,23-24H,7,9H2,1-4H3,(H3,19,20,21,22);3,8-9H,1-2H2,(H4,5,6,7)/b17-13+;;.
What are the key properties of 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine?
3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine has a molecular weight of 817.99 g/mol, XLogP of 4.65, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,2-diol;(E)-3-anilino-2-(5-methoxy-4-methyl-2-propan-2-ylphenoxy)prop-2-enenitrile;2-(2,3-dihydroxypropyl)guanidine is sourced from PubChem (CID 159113747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).