4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine

C12H21N5O — CID 114053245

IUPAC4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine
SMILESCOc1cc(NCC2(N(C)C)CCC2)nc(N)n1
InChIInChI=1S/C12H21N5O/c1-17(2)12(5-4-6-12)8-14-9-7-10(18-3)16-11(13)15-9/h7H,4-6,8H2,1-3H3,(H3,13,14,15,16)
InChIKeyKLOXNWMZWBKSTM-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.96
Rot. Bonds5

About 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine

4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine (PubChem CID 114053245) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine
PubChem CID114053245
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine
SMILESCOc1cc(NCC2(N(C)C)CCC2)nc(N)n1
InChIInChI=1S/C12H21N5O/c1-17(2)12(5-4-6-12)8-14-9-7-10(18-3)16-11(13)15-9/h7H,4-6,8H2,1-3H3,(H3,13,14,15,16)
InChIKeyKLOXNWMZWBKSTM-UHFFFAOYSA-N
XLogP0.96
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine (CID 114053245) is 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine is COc1cc(NCC2(N(C)C)CCC2)nc(N)n1.
What is the InChIKey of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine?
The InChIKey is KLOXNWMZWBKSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-17(2)12(5-4-6-12)8-14-9-7-10(18-3)16-11(13)15-9/h7H,4-6,8H2,1-3H3,(H3,13,14,15,16).
What are the key properties of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine?
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine has a molecular weight of 251.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 114053245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).