aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine

C42H51ClN8O4 — CID 158859870

IUPACaniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(OC2=CNC(N)=NC2Cl)cc1C.COc1cc(C(C)C)c(Oc2cnc(N)nc2Nc2ccccc2)cc1C.Nc1ccccc1
InChIInChI=1S/C21H24N4O2.C15H20ClN3O2.C6H7N/c1-13(2)16-11-17(26-4)14(3)10-18(16)27-19-12-23-21(22)25-20(19)24-15-8-6-5-7-9-15;1-8(2)10-6-11(20-4)9(3)5-12(10)21-13-7-18-15(17)19-14(13)16;7-6-4-2-1-3-5-6/h5-13H,1-4H3,(H3,22,23,24,25);5-8,14H,1-4H3,(H3,17,18,19);1-5H,7H2
InChIKeyJANGVMRIQMIZSK-UHFFFAOYSA-N
MW767.38 g/mol
LogP9.13
Rot. Bonds10

About aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine

aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 158859870) has the molecular formula C42H51ClN8O4 and a molecular weight of 767.38 g/mol. Its IUPAC name is aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Nameaniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine
PubChem CID158859870
Molecular FormulaC42H51ClN8O4
Molecular Weight767.38 g/mol
Exact Mass766.37
IUPAC Nameaniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(OC2=CNC(N)=NC2Cl)cc1C.COc1cc(C(C)C)c(Oc2cnc(N)nc2Nc2ccccc2)cc1C.Nc1ccccc1
InChIInChI=1S/C21H24N4O2.C15H20ClN3O2.C6H7N/c1-13(2)16-11-17(26-4)14(3)10-18(16)27-19-12-23-21(22)25-20(19)24-15-8-6-5-7-9-15;1-8(2)10-6-11(20-4)9(3)5-12(10)21-13-7-18-15(17)19-14(13)16;7-6-4-2-1-3-5-6/h5-13H,1-4H3,(H3,22,23,24,25);5-8,14H,1-4H3,(H3,17,18,19);1-5H,7H2
InChIKeyJANGVMRIQMIZSK-UHFFFAOYSA-N
XLogP9.13
TPSA177.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.38
LogP ≤ 59.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine (CID 158859870) is aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine is COc1cc(C(C)C)c(OC2=CNC(N)=NC2Cl)cc1C.COc1cc(C(C)C)c(Oc2cnc(N)nc2Nc2ccccc2)cc1C.Nc1ccccc1.
What is the InChIKey of aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is JANGVMRIQMIZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C15H20ClN3O2.C6H7N/c1-13(2)16-11-17(26-4)14(3)10-18(16)27-19-12-23-21(22)25-20(19)24-15-8-6-5-7-9-15;1-8(2)10-6-11(20-4)9(3)5-12(10)21-13-7-18-15(17)19-14(13)16;7-6-4-2-1-3-5-6/h5-13H,1-4H3,(H3,22,23,24,25);5-8,14H,1-4H3,(H3,17,18,19);1-5H,7H2.
What are the key properties of aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine?
aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 767.38 g/mol, XLogP of 9.13, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-chloro-5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-1,4-dihydropyrimidin-2-amine;5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 158859870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).