2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol

C18H25ClN4O3 — CID 134519156

IUPAC2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol
SMILESCCC(C)(O)Nc1ncc(Oc2cc(Cl)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C18H25ClN4O3/c1-6-18(4,24)23-17-21-9-15(16(20)22-17)26-13-8-12(19)14(25-5)7-11(13)10(2)3/h7-10,24H,6H2,1-5H3,(H3,20,21,22,23)
InChIKeyQQEUYCCSDXOEKD-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.17
Rot. Bonds7

About 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol

2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol (PubChem CID 134519156) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol
PubChem CID134519156
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol
SMILESCCC(C)(O)Nc1ncc(Oc2cc(Cl)c(OC)cc2C(C)C)c(N)n1
InChIInChI=1S/C18H25ClN4O3/c1-6-18(4,24)23-17-21-9-15(16(20)22-17)26-13-8-12(19)14(25-5)7-11(13)10(2)3/h7-10,24H,6H2,1-5H3,(H3,20,21,22,23)
InChIKeyQQEUYCCSDXOEKD-UHFFFAOYSA-N
XLogP4.17
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol with MolForge

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Related Compounds

5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 137412810
1-[[4-amino-5-(4,5-dimethoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]ethanol
CID 139460650
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
2-[[4-amino-5-(4-chloro-5-iodo-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]propane-1,3-diol
CID 25003002
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide
CID 58826050
3-[[4-amino-5-[(2-methoxy-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol
CID 155130535
methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate
CID 68510970
amino-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]methanol
CID 163788911
2-N-benzyl-5-[(5-chloro-4-methoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
CID 59598548
5-(4-methoxy-2-propan-2-ylphenoxy)-2-N-methylpyrimidine-2,4-diamine
CID 145284551
N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine
CID 59598712

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol?
The IUPAC name of 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol (CID 134519156) is 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol.
What is the SMILES notation for 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol?
The canonical SMILES for 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol is CCC(C)(O)Nc1ncc(Oc2cc(Cl)c(OC)cc2C(C)C)c(N)n1.
What is the InChIKey of 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol?
The InChIKey is QQEUYCCSDXOEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-6-18(4,24)23-17-21-9-15(16(20)22-17)26-13-8-12(19)14(25-5)7-11(13)10(2)3/h7-10,24H,6H2,1-5H3,(H3,20,21,22,23).
What are the key properties of 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol?
2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol has a molecular weight of 380.88 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-chloro-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]butan-2-ol is sourced from PubChem (CID 134519156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).