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

C19H20ClF2N5O — CID 155176677

IUPAC5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine
SMILESCc1c(OCCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1
InChIInChI=1S/C19H20ClF2N5O/c1-12-16(13-7-4-3-5-8-13)27(2)26-19(12)28-10-6-9-23-18-14(20)15(17(21)22)24-11-25-18/h3-5,7-8,11,17H,6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyZPMXYOOOBGCRQJ-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.66
Rot. Bonds8

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

5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine (PubChem CID 155176677) has the molecular formula C19H20ClF2N5O and a molecular weight of 407.85 g/mol. Its IUPAC name is 5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine
PubChem CID155176677
Molecular FormulaC19H20ClF2N5O
Molecular Weight407.85 g/mol
Exact Mass407.13
IUPAC Name5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine
SMILESCc1c(OCCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1
InChIInChI=1S/C19H20ClF2N5O/c1-12-16(13-7-4-3-5-8-13)27(2)26-19(12)28-10-6-9-23-18-14(20)15(17(21)22)24-11-25-18/h3-5,7-8,11,17H,6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyZPMXYOOOBGCRQJ-UHFFFAOYSA-N
XLogP4.66
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.66
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-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine (CID 155176677) is 5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine is Cc1c(OCCCNc2ncnc(C(F)F)c2Cl)nn(C)c1-c1ccccc1.
What is the InChIKey of 5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine?
The InChIKey is ZPMXYOOOBGCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O/c1-12-16(13-7-4-3-5-8-13)27(2)26-19(12)28-10-6-9-23-18-14(20)15(17(21)22)24-11-25-18/h3-5,7-8,11,17H,6,9-10H2,1-2H3,(H,23,24,25).
What are the key properties of 5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine?
5-chloro-6-(difluoromethyl)-N-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine has a molecular weight of 407.85 g/mol, XLogP of 4.66, 8 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-[3-(1,4-dimethyl-5-phenylpyrazol-3-yl)oxypropyl]pyrimidin-4-amine is sourced from PubChem (CID 155176677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).