2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid

C15H14ClF2N3O3S — CID 87856735

IUPAC2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid
SMILESCC(CNC(=O)O)Oc1cc(Cl)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C15H14ClF2N3O3S/c1-8(6-19-15(22)23)24-12-5-11(16)20-14(21-12)25-7-9-3-2-4-10(17)13(9)18/h2-5,8,19H,6-7H2,1H3,(H,22,23)
InChIKeyRISTZYBHUYNNSO-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.74
Rot. Bonds7

About 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid

2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid (PubChem CID 87856735) has the molecular formula C15H14ClF2N3O3S and a molecular weight of 389.81 g/mol. Its IUPAC name is 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid.

Molecular Properties

Compound Name2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid
PubChem CID87856735
Molecular FormulaC15H14ClF2N3O3S
Molecular Weight389.81 g/mol
Exact Mass389.04
IUPAC Name2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid
SMILESCC(CNC(=O)O)Oc1cc(Cl)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C15H14ClF2N3O3S/c1-8(6-19-15(22)23)24-12-5-11(16)20-14(21-12)25-7-9-3-2-4-10(17)13(9)18/h2-5,8,19H,6-7H2,1H3,(H,22,23)
InChIKeyRISTZYBHUYNNSO-UHFFFAOYSA-N
XLogP3.74
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid?
The IUPAC name of 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid (CID 87856735) is 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid.
What is the SMILES notation for 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid?
The canonical SMILES for 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid is CC(CNC(=O)O)Oc1cc(Cl)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid?
The InChIKey is RISTZYBHUYNNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N3O3S/c1-8(6-19-15(22)23)24-12-5-11(16)20-14(21-12)25-7-9-3-2-4-10(17)13(9)18/h2-5,8,19H,6-7H2,1H3,(H,22,23).
What are the key properties of 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid?
2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid has a molecular weight of 389.81 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidin-4-yl]oxypropylcarbamic acid is sourced from PubChem (CID 87856735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).