6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine

C12H16ClN5S — CID 114156690

IUPAC6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCCCc2cn[nH]c2C)n1
InChIInChI=1S/C12H16ClN5S/c1-8-9(7-15-18-8)4-3-5-14-11-6-10(13)16-12(17-11)19-2/h6-7H,3-5H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyNKSUWVXACTXNTP-UHFFFAOYSA-N
MW297.82 g/mol
LogP2.93
Rot. Bonds6

About 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 114156690) has the molecular formula C12H16ClN5S and a molecular weight of 297.82 g/mol. Its IUPAC name is 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine
PubChem CID114156690
Molecular FormulaC12H16ClN5S
Molecular Weight297.82 g/mol
Exact Mass297.08
IUPAC Name6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCCCc2cn[nH]c2C)n1
InChIInChI=1S/C12H16ClN5S/c1-8-9(7-15-18-8)4-3-5-14-11-6-10(13)16-12(17-11)19-2/h6-7H,3-5H2,1-2H3,(H,15,18)(H,14,16,17)
InChIKeyNKSUWVXACTXNTP-UHFFFAOYSA-N
XLogP2.93
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.82
LogP ≤ 52.93
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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Related Compounds

6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyrazin-2-amine
CID 60524007
6-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylsulfanylpyrimidin-4-amine
CID 106195075
6-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-2-methylsulfanylpyrimidin-4-amine
CID 106196856
5-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 106194823
N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 80545291
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
5-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162555
5-iodo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyrazin-2-amine
CID 139018458
6-chloro-2-methylsulfanyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-4-amine
CID 80547131
2-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]quinoline-2,6-diamine
CID 62039822
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230
2-tert-butyl-6-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
CID 106193343

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine (CID 114156690) is 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NCCCc2cn[nH]c2C)n1.
What is the InChIKey of 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is NKSUWVXACTXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5S/c1-8-9(7-15-18-8)4-3-5-14-11-6-10(13)16-12(17-11)19-2/h6-7H,3-5H2,1-2H3,(H,15,18)(H,14,16,17).
What are the key properties of 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 297.82 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 114156690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).