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N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine

C14H23ClN4O3S — CID 164631741

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine
SMILESCCCCS(=O)(=O)N1CC[C@H](CNc2nc(OC)ncc2Cl)C1
InChIInChI=1S/C14H23ClN4O3S/c1-3-4-7-23(20,21)19-6-5-11(10-19)8-16-13-12(15)9-17-14(18-13)22-2/h9,11H,3-8,10H2,1-2H3,(H,16,17,18)/t11-/m1/s1
InChIKeyCICVQNWPUBEMGM-LLVKDONJSA-N
MW362.88 g/mol
LogP2.00
Rot. Bonds8

About N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine

N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine (PubChem CID 164631741) has the molecular formula C14H23ClN4O3S and a molecular weight of 362.88 g/mol. Its IUPAC name is N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine
PubChem CID164631741
Molecular FormulaC14H23ClN4O3S
Molecular Weight362.88 g/mol
Exact Mass362.12
IUPAC NameN-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine
SMILESCCCCS(=O)(=O)N1CC[C@H](CNc2nc(OC)ncc2Cl)C1
InChIInChI=1S/C14H23ClN4O3S/c1-3-4-7-23(20,21)19-6-5-11(10-19)8-16-13-12(15)9-17-14(18-13)22-2/h9,11H,3-8,10H2,1-2H3,(H,16,17,18)/t11-/m1/s1
InChIKeyCICVQNWPUBEMGM-LLVKDONJSA-N
XLogP2.00
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine?
The IUPAC name of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine (CID 164631741) is N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine?
The canonical SMILES for N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine is CCCCS(=O)(=O)N1CC[C@H](CNc2nc(OC)ncc2Cl)C1.
What is the InChIKey of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine?
The InChIKey is CICVQNWPUBEMGM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23ClN4O3S/c1-3-4-7-23(20,21)19-6-5-11(10-19)8-16-13-12(15)9-17-14(18-13)22-2/h9,11H,3-8,10H2,1-2H3,(H,16,17,18)/t11-/m1/s1.
What are the key properties of N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine?
N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine has a molecular weight of 362.88 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-butylsulfonylpyrrolidin-3-yl]methyl]-5-chloro-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 164631741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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