5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine

C18H26N4O — CID 12655203

IUPAC5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C
InChIInChI=1S/C18H26N4O/c1-10(2)14-7-12(8-15(11(3)4)16(14)23-5)6-13-9-21-18(20)22-17(13)19/h7-11H,6H2,1-5H3,(H4,19,20,21,22)
InChIKeySMLJPKAFENVMOT-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.49
Rot. Bonds5

About 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine

5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 12655203) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID12655203
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCOc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C
InChIInChI=1S/C18H26N4O/c1-10(2)14-7-12(8-15(11(3)4)16(14)23-5)6-13-9-21-18(20)22-17(13)19/h7-11H,6H2,1-5H3,(H4,19,20,21,22)
InChIKeySMLJPKAFENVMOT-UHFFFAOYSA-N
XLogP3.49
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine (CID 12655203) is 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine is COc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C.
What is the InChIKey of 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is SMLJPKAFENVMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-10(2)14-7-12(8-15(11(3)4)16(14)23-5)6-13-9-21-18(20)22-17(13)19/h7-11H,6H2,1-5H3,(H4,19,20,21,22).
What are the key properties of 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 314.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 12655203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).