6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

C17H23N5O — CID 91767141

IUPAC6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CN(C)c2cc(C3CC(N)C3)nc(N)n2)cc1
InChIInChI=1S/C17H23N5O/c1-22(10-11-3-5-14(23-2)6-4-11)16-9-15(20-17(19)21-16)12-7-13(18)8-12/h3-6,9,12-13H,7-8,10,18H2,1-2H3,(H2,19,20,21)
InChIKeyGVFJFBHWGPFIJC-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.91
Rot. Bonds5

About 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 91767141) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID91767141
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CN(C)c2cc(C3CC(N)C3)nc(N)n2)cc1
InChIInChI=1S/C17H23N5O/c1-22(10-11-3-5-14(23-2)6-4-11)16-9-15(20-17(19)21-16)12-7-13(18)8-12/h3-6,9,12-13H,7-8,10,18H2,1-2H3,(H2,19,20,21)
InChIKeyGVFJFBHWGPFIJC-UHFFFAOYSA-N
XLogP1.91
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-aminocyclobutyl)-4-N-methyl-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 91795368
6-(3-aminocyclobutyl)-4-N-(3-methoxypropyl)-4-N-methylpyrimidine-2,4-diamine;dihydrochloride
CID 154902244
6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride
CID 154902027
6-(3-aminocyclobutyl)-4-N-methyl-4-N-(quinolin-5-ylmethyl)pyrimidine-2,4-diamine
CID 91778439
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidine-2,4-diamine
CID 91769437
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[(2-pyrazol-1-ylphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902343
6-(3-aminocyclobutyl)-N-[(4-fluorophenyl)methyl]-N-methylpyrimidin-4-amine;dihydrochloride
CID 154903423
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[(3-propyl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902804
6-(3-aminocyclobutyl)-4-N-(2-indol-1-ylethyl)-4-N-methylpyrimidine-2,4-diamine
CID 91787968
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine
CID 91760423
6-(3-aminocyclobutyl)-4-N-methyl-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 91767683
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154901529

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (CID 91767141) is 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is COc1ccc(CN(C)c2cc(C3CC(N)C3)nc(N)n2)cc1.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is GVFJFBHWGPFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-22(10-11-3-5-14(23-2)6-4-11)16-9-15(20-17(19)21-16)12-7-13(18)8-12/h3-6,9,12-13H,7-8,10,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 313.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 91767141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).