4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride

C21H32Cl2N6O — CID 154901742

IUPAC4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCOc1ccc(N2CCN(c3cc(C4CC(N)C4)nc(N)n3)CC2(C)C)cc1.Cl.Cl
InChIInChI=1S/C21H30N6O.2ClH/c1-21(2)13-26(8-9-27(21)16-4-6-17(28-3)7-5-16)19-12-18(24-20(23)25-19)14-10-15(22)11-14;;/h4-7,12,14-15H,8-11,13,22H2,1-3H3,(H2,23,24,25);2*1H
InChIKeyXQYVAPWSZWEALF-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.22
Rot. Bonds4

About 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride

4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride (PubChem CID 154901742) has the molecular formula C21H32Cl2N6O and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride
PubChem CID154901742
Molecular FormulaC21H32Cl2N6O
Molecular Weight455.43 g/mol
Exact Mass454.20
IUPAC Name4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCOc1ccc(N2CCN(c3cc(C4CC(N)C4)nc(N)n3)CC2(C)C)cc1.Cl.Cl
InChIInChI=1S/C21H30N6O.2ClH/c1-21(2)13-26(8-9-27(21)16-4-6-17(28-3)7-5-16)19-12-18(24-20(23)25-19)14-10-15(22)11-14;;/h4-7,12,14-15H,8-11,13,22H2,1-3H3,(H2,23,24,25);2*1H
InChIKeyXQYVAPWSZWEALF-UHFFFAOYSA-N
XLogP3.22
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[6-[4-(3-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154902353
4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenoxy)piperidin-1-yl]pyrimidin-2-amine
CID 91772222
4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 91798018
4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902813
4-(3-aminocyclobutyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-amine
CID 91772177
4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902487
4-(3-aminocyclobutyl)-6-[4-(3-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine
CID 91791199
6-(3-aminocyclobutyl)-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 91767141
4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902651
4-cyclopentyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 159078071
4-(3-aminocyclobutyl)-6-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrimidin-2-amine
CID 91788988
1-[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]azetidin-3-ol
CID 91779555

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride (CID 154901742) is 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride is COc1ccc(N2CCN(c3cc(C4CC(N)C4)nc(N)n3)CC2(C)C)cc1.Cl.Cl.
What is the InChIKey of 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
The InChIKey is XQYVAPWSZWEALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.2ClH/c1-21(2)13-26(8-9-27(21)16-4-6-17(28-3)7-5-16)19-12-18(24-20(23)25-19)14-10-15(22)11-14;;/h4-7,12,14-15H,8-11,13,22H2,1-3H3,(H2,23,24,25);2*1H.
What are the key properties of 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride has a molecular weight of 455.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocyclobutyl)-6-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154901742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).