5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane

C47H68N12O4 — CID 158815108

IUPAC5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane
SMILESC.CC.CC.Cc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1N.Cc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1NC(=O)Nc1ccccc1.OCNc1ccccc1
InChIInChI=1S/C21H24N6O2.C14H19N5O.C7H9NO.2C2H6.CH4/c1-12(2)15-9-13(3)16(26-21(28)25-14-7-5-4-6-8-14)10-17(15)29-18-11-24-20(23)27-19(18)22;1-7(2)9-4-8(3)10(15)5-11(9)20-12-6-18-14(17)19-13(12)16;9-6-8-7-4-2-1-3-5-7;2*1-2;/h4-12H,1-3H3,(H2,25,26,28)(H4,22,23,24,27);4-7H,15H2,1-3H3,(H4,16,17,18,19);1-5,8-9H,6H2;2*1-2H3;1H4
InChIKeyIVEARXFRZMOJTI-UHFFFAOYSA-N
MW865.14 g/mol
LogP10.69
Rot. Bonds10

About 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane

5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane (PubChem CID 158815108) has the molecular formula C47H68N12O4 and a molecular weight of 865.14 g/mol. Its IUPAC name is 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane.

Molecular Properties

Compound Name5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane
PubChem CID158815108
Molecular FormulaC47H68N12O4
Molecular Weight865.14 g/mol
Exact Mass864.55
IUPAC Name5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane
SMILESC.CC.CC.Cc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1N.Cc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1NC(=O)Nc1ccccc1.OCNc1ccccc1
InChIInChI=1S/C21H24N6O2.C14H19N5O.C7H9NO.2C2H6.CH4/c1-12(2)15-9-13(3)16(26-21(28)25-14-7-5-4-6-8-14)10-17(15)29-18-11-24-20(23)27-19(18)22;1-7(2)9-4-8(3)10(15)5-11(9)20-12-6-18-14(17)19-13(12)16;9-6-8-7-4-2-1-3-5-7;2*1-2;/h4-12H,1-3H3,(H2,25,26,28)(H4,22,23,24,27);4-7H,15H2,1-3H3,(H4,16,17,18,19);1-5,8-9H,6H2;2*1-2H3;1H4
InChIKeyIVEARXFRZMOJTI-UHFFFAOYSA-N
XLogP10.69
TPSA273.51 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500865.14
LogP ≤ 510.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane?
The IUPAC name of 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane (CID 158815108) is 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane.
What is the SMILES notation for 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane?
The canonical SMILES for 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane is C.CC.CC.Cc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1N.Cc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1NC(=O)Nc1ccccc1.OCNc1ccccc1.
What is the InChIKey of 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane?
The InChIKey is IVEARXFRZMOJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C14H19N5O.C7H9NO.2C2H6.CH4/c1-12(2)15-9-13(3)16(26-21(28)25-14-7-5-4-6-8-14)10-17(15)29-18-11-24-20(23)27-19(18)22;1-7(2)9-4-8(3)10(15)5-11(9)20-12-6-18-14(17)19-13(12)16;9-6-8-7-4-2-1-3-5-7;2*1-2;/h4-12H,1-3H3,(H2,25,26,28)(H4,22,23,24,27);4-7H,15H2,1-3H3,(H4,16,17,18,19);1-5,8-9H,6H2;2*1-2H3;1H4.
What are the key properties of 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane?
5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane has a molecular weight of 865.14 g/mol, XLogP of 10.69, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-methyl-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine;anilinomethanol;1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methyl-4-propan-2-ylphenyl]-3-phenylurea;ethane;methane is sourced from PubChem (CID 158815108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).