5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine

C18H18ClF2N5O — CID 155176685

IUPAC5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine
SMILESCc1c(OCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1
InChIInChI=1S/C18H18ClF2N5O/c1-11-15(12-6-4-3-5-7-12)26(2)25-18(11)27-9-8-22-17-13(19)14(16(20)21)23-10-24-17/h3-7,10,16H,8-9H2,1-2H3,(H,22,23,24)
InChIKeyTYGMBYGRDLZKJB-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.27
Rot. Bonds7

About 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine

5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine (PubChem CID 155176685) has the molecular formula C18H18ClF2N5O and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine
PubChem CID155176685
Molecular FormulaC18H18ClF2N5O
Molecular Weight393.83 g/mol
Exact Mass393.12
IUPAC Name5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine
SMILESCc1c(OCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1
InChIInChI=1S/C18H18ClF2N5O/c1-11-15(12-6-4-3-5-7-12)26(2)25-18(11)27-9-8-22-17-13(19)14(16(20)21)23-10-24-17/h3-7,10,16H,8-9H2,1-2H3,(H,22,23,24)
InChIKeyTYGMBYGRDLZKJB-UHFFFAOYSA-N
XLogP4.27
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine (CID 155176685) is 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine is Cc1c(OCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1.
What is the InChIKey of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine?
The InChIKey is TYGMBYGRDLZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N5O/c1-11-15(12-6-4-3-5-7-12)26(2)25-18(11)27-9-8-22-17-13(19)14(16(20)21)23-10-24-17/h3-7,10,16H,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine?
5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine has a molecular weight of 393.83 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(difluoromethyl)-N-[2-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxyethyl]pyrimidin-4-amine is sourced from PubChem (CID 155176685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).