6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride

C17H24Cl2N4O2 — CID 154901954

IUPAC6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride
SMILESCOc1cccc(CNc2cc(C3CC(N)C3)ncn2)c1OC.Cl.Cl
InChIInChI=1S/C17H22N4O2.2ClH/c1-22-15-5-3-4-11(17(15)23-2)9-19-16-8-14(20-10-21-16)12-6-13(18)7-12;;/h3-5,8,10,12-13H,6-7,9,18H2,1-2H3,(H,19,20,21);2*1H
InChIKeyOEMRVNYVNHANRQ-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.15
Rot. Bonds6

About 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154901954) has the molecular formula C17H24Cl2N4O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154901954
Molecular FormulaC17H24Cl2N4O2
Molecular Weight387.31 g/mol
Exact Mass386.13
IUPAC Name6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride
SMILESCOc1cccc(CNc2cc(C3CC(N)C3)ncn2)c1OC.Cl.Cl
InChIInChI=1S/C17H22N4O2.2ClH/c1-22-15-5-3-4-11(17(15)23-2)9-19-16-8-14(20-10-21-16)12-6-13(18)7-12;;/h3-5,8,10,12-13H,6-7,9,18H2,1-2H3,(H,19,20,21);2*1H
InChIKeyOEMRVNYVNHANRQ-UHFFFAOYSA-N
XLogP3.15
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclobutyl-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 171997091
3-[2-amino-6-[(2,3-dimethoxyphenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91785701
6-(3-aminocyclobutyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidin-4-amine
CID 91796010
6-cyclobutyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 171705218
6-(3-aminocyclobutyl)-N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrimidin-4-amine;dihydrochloride
CID 154902209
6-(3-aminocyclobutyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]pyrimidin-4-amine;dihydrochloride
CID 154901870
6-(3-aminocyclobutyl)-N-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]pyrimidin-4-amine;dihydrochloride
CID 154903401
N-[(2,3-dimethoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103825857
5-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]pentan-1-ol;dihydrochloride
CID 154903330
N-[2-(2-methoxyphenyl)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
CID 125177138
3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91777911
6-(3-aminocyclobutyl)-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-4-amine
CID 91794476

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride (CID 154901954) is 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride is COc1cccc(CNc2cc(C3CC(N)C3)ncn2)c1OC.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride?
The InChIKey is OEMRVNYVNHANRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.2ClH/c1-22-15-5-3-4-11(17(15)23-2)9-19-16-8-14(20-10-21-16)12-6-13(18)7-12;;/h3-5,8,10,12-13H,6-7,9,18H2,1-2H3,(H,19,20,21);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 387.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[(2,3-dimethoxyphenyl)methyl]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154901954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).