6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride

C18H26Cl3N5O — CID 154902027

IUPAC6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCOc1ccc(Cl)cc1CN(C)c1cc(C2CC(N)C2)nc(N)n1.Cl.Cl
InChIInChI=1S/C18H24ClN5O.2ClH/c1-3-25-16-5-4-13(19)6-12(16)10-24(2)17-9-15(22-18(21)23-17)11-7-14(20)8-11;;/h4-6,9,11,14H,3,7-8,10,20H2,1-2H3,(H2,21,22,23);2*1H
InChIKeyZYTAADUKOKSUTH-UHFFFAOYSA-N
MW434.80 g/mol
LogP3.80
Rot. Bonds6

About 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride

6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride (PubChem CID 154902027) has the molecular formula C18H26Cl3N5O and a molecular weight of 434.80 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride
PubChem CID154902027
Molecular FormulaC18H26Cl3N5O
Molecular Weight434.80 g/mol
Exact Mass433.12
IUPAC Name6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCOc1ccc(Cl)cc1CN(C)c1cc(C2CC(N)C2)nc(N)n1.Cl.Cl
InChIInChI=1S/C18H24ClN5O.2ClH/c1-3-25-16-5-4-13(19)6-12(16)10-24(2)17-9-15(22-18(21)23-17)11-7-14(20)8-11;;/h4-6,9,11,14H,3,7-8,10,20H2,1-2H3,(H2,21,22,23);2*1H
InChIKeyZYTAADUKOKSUTH-UHFFFAOYSA-N
XLogP3.80
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-aminocyclobutyl)-4-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)pyrimidine-2,4-diamine;dihydrochloride
CID 154902159
6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 91767141
4-N-[(5-chloro-2-methoxyphenyl)methyl]-4-N-methyl-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126452160
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-[(3-propyl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902804
6-(3-aminocyclobutyl)-4-N-(3-methoxypropyl)-4-N-methylpyrimidine-2,4-diamine;dihydrochloride
CID 154902244
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-methyl-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 91767683
6-(3-aminocyclobutyl)-4-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 91789045
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
3-[2-amino-6-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91771582
6-(3-aminocyclobutyl)-4-N-methyl-4-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidine-2,4-diamine
CID 91760423

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride (CID 154902027) is 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride is CCOc1ccc(Cl)cc1CN(C)c1cc(C2CC(N)C2)nc(N)n1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is ZYTAADUKOKSUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O.2ClH/c1-3-25-16-5-4-13(19)6-12(16)10-24(2)17-9-15(22-18(21)23-17)11-7-14(20)8-11;;/h4-6,9,11,14H,3,7-8,10,20H2,1-2H3,(H2,21,22,23);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride?
6-(3-aminocyclobutyl)-4-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 434.80 g/mol, XLogP of 3.80, 6 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-[(5-chloro-2-ethoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 154902027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).