2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid

C15H11ClN4O2S — CID 16753378

IUPAC2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C15H11ClN4O2S/c16-12-7-13(20-15(19-12)23-8-14(21)22)18-10-3-4-11-9(6-10)2-1-5-17-11/h1-7H,8H2,(H,21,22)(H,18,19,20)
InChIKeySFYUZPMFKYNRER-UHFFFAOYSA-N
MW346.80 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid

2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 16753378) has the molecular formula C15H11ClN4O2S and a molecular weight of 346.80 g/mol. Its IUPAC name is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID16753378
Molecular FormulaC15H11ClN4O2S
Molecular Weight346.80 g/mol
Exact Mass346.03
IUPAC Name2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C15H11ClN4O2S/c16-12-7-13(20-15(19-12)23-8-14(21)22)18-10-3-4-11-9(6-10)2-1-5-17-11/h1-7H,8H2,(H,21,22)(H,18,19,20)
InChIKeySFYUZPMFKYNRER-UHFFFAOYSA-N
XLogP3.60
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid (CID 16753378) is 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1.
What is the InChIKey of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is SFYUZPMFKYNRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2S/c16-12-7-13(20-15(19-12)23-8-14(21)22)18-10-3-4-11-9(6-10)2-1-5-17-11/h1-7H,8H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 346.80 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(quinolin-6-ylamino)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 16753378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).