4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde

C10H12ClF2N3O2 — CID 114128767

IUPAC4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCOCC(F)F)n1
InChIInChI=1S/C10H12ClF2N3O2/c1-6-15-9(11)7(4-17)10(16-6)14-2-3-18-5-8(12)13/h4,8H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyBONYLRJAEXGZHF-UHFFFAOYSA-N
MW279.67 g/mol
LogP1.94
Rot. Bonds7

About 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 114128767) has the molecular formula C10H12ClF2N3O2 and a molecular weight of 279.67 g/mol. Its IUPAC name is 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID114128767
Molecular FormulaC10H12ClF2N3O2
Molecular Weight279.67 g/mol
Exact Mass279.06
IUPAC Name4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCOCC(F)F)n1
InChIInChI=1S/C10H12ClF2N3O2/c1-6-15-9(11)7(4-17)10(16-6)14-2-3-18-5-8(12)13/h4,8H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyBONYLRJAEXGZHF-UHFFFAOYSA-N
XLogP1.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde (CID 114128767) is 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCOCC(F)F)n1.
What is the InChIKey of 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is BONYLRJAEXGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3O2/c1-6-15-9(11)7(4-17)10(16-6)14-2-3-18-5-8(12)13/h4,8H,2-3,5H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 279.67 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 114128767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).