4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride

C19H27Cl3N6 — CID 154902813

IUPAC4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C19H25ClN6.2ClH/c20-15-3-1-2-13(8-15)12-25-4-6-26(7-5-25)18-11-17(23-19(22)24-18)14-9-16(21)10-14;;/h1-3,8,11,14,16H,4-7,9-10,12,21H2,(H2,22,23,24);2*1H
InChIKeyKMGTWALHJJUCJX-UHFFFAOYSA-N
MW445.83 g/mol
LogP3.08
Rot. Bonds4

About 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride

4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride (PubChem CID 154902813) has the molecular formula C19H27Cl3N6 and a molecular weight of 445.83 g/mol. Its IUPAC name is 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride
PubChem CID154902813
Molecular FormulaC19H27Cl3N6
Molecular Weight445.83 g/mol
Exact Mass444.14
IUPAC Name4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCN(Cc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C19H25ClN6.2ClH/c20-15-3-1-2-13(8-15)12-25-4-6-26(7-5-25)18-11-17(23-19(22)24-18)14-9-16(21)10-14;;/h1-3,8,11,14,16H,4-7,9-10,12,21H2,(H2,22,23,24);2*1H
InChIKeyKMGTWALHJJUCJX-UHFFFAOYSA-N
XLogP3.08
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154901843
3-[2-amino-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-ol
CID 91796859
1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
4-(3-aminocyclobutyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-amine
CID 91772177
6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 91765713
4-(3-aminocyclobutyl)-6-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrimidin-2-amine
CID 91788988
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122052717
4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902651
4-(3-aminocyclobutyl)-6-[4-(2-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902487
6-(3-aminocyclobutyl)-4-N-[(3S)-1-benzylpyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 91786856
4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 91798018
4-(3-aminocyclobutyl)-6-[4-(3-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine
CID 91791199

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride (CID 154902813) is 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride is Cl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCN(Cc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
The InChIKey is KMGTWALHJJUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6.2ClH/c20-15-3-1-2-13(8-15)12-25-4-6-26(7-5-25)18-11-17(23-19(22)24-18)14-9-16(21)10-14;;/h1-3,8,11,14,16H,4-7,9-10,12,21H2,(H2,22,23,24);2*1H.
What are the key properties of 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride?
4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride has a molecular weight of 445.83 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154902813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).