4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine

C14H18N4O3S2 — CID 17496765

IUPAC4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine
SMILESCOc1ccnc(NCc2ccc(S(=O)(=O)N3CCCC3)s2)n1
InChIInChI=1S/C14H18N4O3S2/c1-21-12-6-7-15-14(17-12)16-10-11-4-5-13(22-11)23(19,20)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3,(H,15,16,17)
InChIKeyKCCCVGSJAJHIRX-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.94
Rot. Bonds6

About 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine

4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine (PubChem CID 17496765) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine
PubChem CID17496765
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine
SMILESCOc1ccnc(NCc2ccc(S(=O)(=O)N3CCCC3)s2)n1
InChIInChI=1S/C14H18N4O3S2/c1-21-12-6-7-15-14(17-12)16-10-11-4-5-13(22-11)23(19,20)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3,(H,15,16,17)
InChIKeyKCCCVGSJAJHIRX-UHFFFAOYSA-N
XLogP1.94
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine (CID 17496765) is 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine is COc1ccnc(NCc2ccc(S(=O)(=O)N3CCCC3)s2)n1.
What is the InChIKey of 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine?
The InChIKey is KCCCVGSJAJHIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-21-12-6-7-15-14(17-12)16-10-11-4-5-13(22-11)23(19,20)18-8-2-3-9-18/h4-7H,2-3,8-10H2,1H3,(H,15,16,17).
What are the key properties of 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine?
4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine has a molecular weight of 354.46 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 17496765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).