4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride

C12H23ClN4S — CID 54604930

IUPAC4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride
SMILESCC(C)NCCCCCSc1ccnc(N)n1.Cl
InChIInChI=1S/C12H22N4S.ClH/c1-10(2)14-7-4-3-5-9-17-11-6-8-15-12(13)16-11;/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,15,16);1H
InChIKeyQQEGXXFNCNWKPC-UHFFFAOYSA-N
MW290.86 g/mol
LogP2.74
Rot. Bonds8

About 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride

4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride (PubChem CID 54604930) has the molecular formula C12H23ClN4S and a molecular weight of 290.86 g/mol. Its IUPAC name is 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride
PubChem CID54604930
Molecular FormulaC12H23ClN4S
Molecular Weight290.86 g/mol
Exact Mass290.13
IUPAC Name4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride
SMILESCC(C)NCCCCCSc1ccnc(N)n1.Cl
InChIInChI=1S/C12H22N4S.ClH/c1-10(2)14-7-4-3-5-9-17-11-6-8-15-12(13)16-11;/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,15,16);1H
InChIKeyQQEGXXFNCNWKPC-UHFFFAOYSA-N
XLogP2.74
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.86
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride?
The IUPAC name of 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride (CID 54604930) is 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride is CC(C)NCCCCCSc1ccnc(N)n1.Cl.
What is the InChIKey of 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride?
The InChIKey is QQEGXXFNCNWKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S.ClH/c1-10(2)14-7-4-3-5-9-17-11-6-8-15-12(13)16-11;/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,15,16);1H.
What are the key properties of 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride?
4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride has a molecular weight of 290.86 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(propan-2-ylamino)pentylsulfanyl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 54604930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).