5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

C17H23ClN4O3 — CID 137412810

IUPAC5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1ncc(Oc2cc(Cl)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C17H23ClN4O3/c1-10(2)11-7-14(24-4)12(18)8-13(11)25-15-9-21-17(22-16(15)19)20-5-6-23-3/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22)
InChIKeyDRFBTOUBRPYLGD-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.69
Rot. Bonds8

About 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (PubChem CID 137412810) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
PubChem CID137412810
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Name5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
SMILESCOCCNc1ncc(Oc2cc(Cl)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C17H23ClN4O3/c1-10(2)11-7-14(24-4)12(18)8-13(11)25-15-9-21-17(22-16(15)19)20-5-6-23-3/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22)
InChIKeyDRFBTOUBRPYLGD-UHFFFAOYSA-N
XLogP3.69
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol
CID 134519156
2-N-benzyl-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 59598713
5-(4-methoxy-5-methyl-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 149414681
1-[[4-amino-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethanol
CID 139460650
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide
CID 58826050
2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 59598548
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
2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
CID 25003002
N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine
CID 59598712
5-(4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 145284551
amino-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]methanol
CID 163788911

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (CID 137412810) is 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is COCCNc1ncc(Oc2cc(Cl)c(OC)cc2C(C)C)c(N)n1.
What is the InChIKey of 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is DRFBTOUBRPYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O3/c1-10(2)11-7-14(24-4)12(18)8-13(11)25-15-9-21-17(22-16(15)19)20-5-6-23-3/h7-10H,5-6H2,1-4H3,(H3,19,20,21,22).
What are the key properties of 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?
5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 366.85 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 137412810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).