6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine

C13H23N5S — CID 72908836

IUPAC6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
SMILESCCCCSc1nc(N)cc(N2CCC(CN)C2)n1
InChIInChI=1S/C13H23N5S/c1-2-3-6-19-13-16-11(15)7-12(17-13)18-5-4-10(8-14)9-18/h7,10H,2-6,8-9,14H2,1H3,(H2,15,16,17)
InChIKeyZTNLADYXNAAHPR-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.74
Rot. Bonds6

About 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine

6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine (PubChem CID 72908836) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
PubChem CID72908836
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine
SMILESCCCCSc1nc(N)cc(N2CCC(CN)C2)n1
InChIInChI=1S/C13H23N5S/c1-2-3-6-19-13-16-11(15)7-12(17-13)18-5-4-10(8-14)9-18/h7,10H,2-6,8-9,14H2,1H3,(H2,15,16,17)
InChIKeyZTNLADYXNAAHPR-UHFFFAOYSA-N
XLogP1.74
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanyl-6-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
CID 72881753
2-[1-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 72934449
(1S,5R)-3-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130079
2-(6-amino-2-butylsulfanylpyrimidin-4-yl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 72875699
1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72928546
5-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 72913791
6-(3-ethylpyrrolidin-1-yl)-2-propylpyrimidin-4-amine
CID 113419496
2-[4-(6-amino-2-butylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 72916955
(3R)-1-(6-amino-2-butylsulfanylpyrimidin-4-yl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 97187667
6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-propylpyrimidin-4-amine
CID 80949806
6-(3-propylpyrrolidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106772949
[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 97162738

Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine (CID 72908836) is 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine is CCCCSc1nc(N)cc(N2CCC(CN)C2)n1.
What is the InChIKey of 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine?
The InChIKey is ZTNLADYXNAAHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-2-3-6-19-13-16-11(15)7-12(17-13)18-5-4-10(8-14)9-18/h7,10H,2-6,8-9,14H2,1H3,(H2,15,16,17).
What are the key properties of 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine?
6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine has a molecular weight of 281.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)pyrrolidin-1-yl]-2-butylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 72908836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).