[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone

C16H16ClF2N5O2 — CID 36835713

IUPAC[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
SMILESNc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3OC(F)F)CC2)n1
InChIInChI=1S/C16H16ClF2N5O2/c17-12-9-13(22-16(20)21-12)23-5-7-24(8-6-23)14(25)10-3-1-2-4-11(10)26-15(18)19/h1-4,9,15H,5-8H2,(H2,20,21,22)
InChIKeyWMMIOVJPMVBXMU-UHFFFAOYSA-N
MW383.79 g/mol
LogP2.28
Rot. Bonds4

About [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone

[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone (PubChem CID 36835713) has the molecular formula C16H16ClF2N5O2 and a molecular weight of 383.79 g/mol. Its IUPAC name is [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
PubChem CID36835713
Molecular FormulaC16H16ClF2N5O2
Molecular Weight383.79 g/mol
Exact Mass383.10
IUPAC Name[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
SMILESNc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3OC(F)F)CC2)n1
InChIInChI=1S/C16H16ClF2N5O2/c17-12-9-13(22-16(20)21-12)23-5-7-24(8-6-23)14(25)10-3-1-2-4-11(10)26-15(18)19/h1-4,9,15H,5-8H2,(H2,20,21,22)
InChIKeyWMMIOVJPMVBXMU-UHFFFAOYSA-N
XLogP2.28
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone (CID 36835713) is [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone is Nc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3OC(F)F)CC2)n1.
What is the InChIKey of [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
The InChIKey is WMMIOVJPMVBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N5O2/c17-12-9-13(22-16(20)21-12)23-5-7-24(8-6-23)14(25)10-3-1-2-4-11(10)26-15(18)19/h1-4,9,15H,5-8H2,(H2,20,21,22).
What are the key properties of [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone?
[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone has a molecular weight of 383.79 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 36835713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).