(2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone

C16H20N4O3 — CID 44573530

IUPAC(2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(N)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C16H20N4O3/c1-8(2)9-5-12(22-3)13(23-4)6-10(9)14(21)11-7-19-16(18)20-15(11)17/h5-8H,1-4H3,(H4,17,18,19,20)
InChIKeyPUNZBSLUOYSTIG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.01
Rot. Bonds5

About (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone

(2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone (PubChem CID 44573530) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone
PubChem CID44573530
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(N)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C16H20N4O3/c1-8(2)9-5-12(22-3)13(23-4)6-10(9)14(21)11-7-19-16(18)20-15(11)17/h5-8H,1-4H3,(H4,17,18,19,20)
InChIKeyPUNZBSLUOYSTIG-UHFFFAOYSA-N
XLogP2.01
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone?
The IUPAC name of (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone (CID 44573530) is (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone.
What is the SMILES notation for (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone?
The canonical SMILES for (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone is COc1cc(C(=O)c2cnc(N)nc2N)c(C(C)C)cc1OC.
What is the InChIKey of (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone?
The InChIKey is PUNZBSLUOYSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-8(2)9-5-12(22-3)13(23-4)6-10(9)14(21)11-7-19-16(18)20-15(11)17/h5-8H,1-4H3,(H4,17,18,19,20).
What are the key properties of (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone?
(2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone has a molecular weight of 316.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone is sourced from PubChem (CID 44573530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).