6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride

C16H21Cl3N4S — CID 154901707

IUPAC6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCc3ccc(Cl)s3)nc(C3CC3)n2)C1
InChIInChI=1S/C16H19ClN4S.2ClH/c17-14-4-3-12(22-14)8-19-15-7-13(10-5-11(18)6-10)20-16(21-15)9-1-2-9;;/h3-4,7,9-11H,1-2,5-6,8,18H2,(H,19,20,21);2*1H
InChIKeyFTNVYBKYXBIKFP-UHFFFAOYSA-N
MW407.80 g/mol
LogP4.73
Rot. Bonds5

About 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride (PubChem CID 154901707) has the molecular formula C16H21Cl3N4S and a molecular weight of 407.80 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride
PubChem CID154901707
Molecular FormulaC16H21Cl3N4S
Molecular Weight407.80 g/mol
Exact Mass406.06
IUPAC Name6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1CC(c2cc(NCc3ccc(Cl)s3)nc(C3CC3)n2)C1
InChIInChI=1S/C16H19ClN4S.2ClH/c17-14-4-3-12(22-14)8-19-15-7-13(10-5-11(18)6-10)20-16(21-15)9-1-2-9;;/h3-4,7,9-11H,1-2,5-6,8,18H2,(H,19,20,21);2*1H
InChIKeyFTNVYBKYXBIKFP-UHFFFAOYSA-N
XLogP4.73
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride (CID 154901707) is 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride is Cl.Cl.NC1CC(c2cc(NCc3ccc(Cl)s3)nc(C3CC3)n2)C1.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
The InChIKey is FTNVYBKYXBIKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4S.2ClH/c17-14-4-3-12(22-14)8-19-15-7-13(10-5-11(18)6-10)20-16(21-15)9-1-2-9;;/h3-4,7,9-11H,1-2,5-6,8,18H2,(H,19,20,21);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride has a molecular weight of 407.80 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropylpyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154901707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).