4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

C16H11Cl2F2N5O — CID 175168521

IUPAC4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nnc(C(F)F)o2)c(C2(c3cccc(Cl)c3Cl)CC2)n1
InChIInChI=1S/C16H11Cl2F2N5O/c17-9-3-1-2-8(10(9)18)16(4-5-16)11-7(6-22-15(21)23-11)13-24-25-14(26-13)12(19)20/h1-3,6,12H,4-5H2,(H2,21,22,23)
InChIKeySORHXPKAQIKEMR-UHFFFAOYSA-N
MW398.20 g/mol
LogP4.43
Rot. Bonds4

About 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 175168521) has the molecular formula C16H11Cl2F2N5O and a molecular weight of 398.20 g/mol. Its IUPAC name is 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
PubChem CID175168521
Molecular FormulaC16H11Cl2F2N5O
Molecular Weight398.20 g/mol
Exact Mass397.03
IUPAC Name4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nnc(C(F)F)o2)c(C2(c3cccc(Cl)c3Cl)CC2)n1
InChIInChI=1S/C16H11Cl2F2N5O/c17-9-3-1-2-8(10(9)18)16(4-5-16)11-7(6-22-15(21)23-11)13-24-25-14(26-13)12(19)20/h1-3,6,12H,4-5H2,(H2,21,22,23)
InChIKeySORHXPKAQIKEMR-UHFFFAOYSA-N
XLogP4.43
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 175168521) is 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nnc(C(F)F)o2)c(C2(c3cccc(Cl)c3Cl)CC2)n1.
What is the InChIKey of 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
The InChIKey is SORHXPKAQIKEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2N5O/c17-9-3-1-2-8(10(9)18)16(4-5-16)11-7(6-22-15(21)23-11)13-24-25-14(26-13)12(19)20/h1-3,6,12H,4-5H2,(H2,21,22,23).
What are the key properties of 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?
4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 398.20 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dichlorophenyl)cyclopropyl]-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 175168521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).