2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

C22H26N4O3 — CID 59598713

IUPAC2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(Oc2cnc(NCc3ccccc3)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C22H26N4O3/c1-14(2)16-10-18(27-3)19(28-4)11-17(16)29-20-13-25-22(26-21(20)23)24-12-15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3,(H3,23,24,25,26)
InChIKeyIQOHNAHDSJMKGD-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.60
Rot. Bonds8

About 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine

2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (PubChem CID 59598713) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
PubChem CID59598713
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
SMILESCOc1cc(Oc2cnc(NCc3ccccc3)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C22H26N4O3/c1-14(2)16-10-18(27-3)19(28-4)11-17(16)29-20-13-25-22(26-21(20)23)24-12-15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3,(H3,23,24,25,26)
InChIKeyIQOHNAHDSJMKGD-UHFFFAOYSA-N
XLogP4.60
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-benzyl-5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 11675544
2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 59598548
1-[[4-amino-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethanol
CID 139460650
5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 137412810
5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 149414681
2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide
CID 58826050
2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol
CID 134519156
5-(4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 145284551
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 59598757
methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate
CID 68510970
3-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol
CID 155130535

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine (CID 59598713) is 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is COc1cc(Oc2cnc(NCc3ccccc3)nc2N)c(C(C)C)cc1OC.
What is the InChIKey of 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
The InChIKey is IQOHNAHDSJMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(2)16-10-18(27-3)19(28-4)11-17(16)29-20-13-25-22(26-21(20)23)24-12-15-8-6-5-7-9-15/h5-11,13-14H,12H2,1-4H3,(H3,23,24,25,26).
What are the key properties of 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine?
2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine has a molecular weight of 394.48 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 59598713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).