2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine

C18H32N4O2S — CID 164630434

IUPAC2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine
SMILESCCCCc1nc(C)cc(NC[C@H]2CCN(S(=O)(=O)CCCC)C2)n1
InChIInChI=1S/C18H32N4O2S/c1-4-6-8-17-20-15(3)12-18(21-17)19-13-16-9-10-22(14-16)25(23,24)11-7-5-2/h12,16H,4-11,13-14H2,1-3H3,(H,19,20,21)/t16-/m1/s1
InChIKeyQOTHYJVWDDFUQO-MRXNPFEDSA-N
MW368.55 g/mol
LogP2.99
Rot. Bonds10

About 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine

2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine (PubChem CID 164630434) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine
PubChem CID164630434
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine
SMILESCCCCc1nc(C)cc(NC[C@H]2CCN(S(=O)(=O)CCCC)C2)n1
InChIInChI=1S/C18H32N4O2S/c1-4-6-8-17-20-15(3)12-18(21-17)19-13-16-9-10-22(14-16)25(23,24)11-7-5-2/h12,16H,4-11,13-14H2,1-3H3,(H,19,20,21)/t16-/m1/s1
InChIKeyQOTHYJVWDDFUQO-MRXNPFEDSA-N
XLogP2.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine (CID 164630434) is 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine is CCCCc1nc(C)cc(NC[C@H]2CCN(S(=O)(=O)CCCC)C2)n1.
What is the InChIKey of 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine?
The InChIKey is QOTHYJVWDDFUQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-4-6-8-17-20-15(3)12-18(21-17)19-13-16-9-10-22(14-16)25(23,24)11-7-5-2/h12,16H,4-11,13-14H2,1-3H3,(H,19,20,21)/t16-/m1/s1.
What are the key properties of 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine?
2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine has a molecular weight of 368.55 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 164630434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).