1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride

C16H18ClF2N5O — CID 139300213

IUPAC1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)Cl)n2)n1
InChIInChI=1S/C16H18ClF2N5O/c1-9-8-24(23-13(9)14(17)25)15-20-10(2)7-12(22-15)21-11-3-5-16(18,19)6-4-11/h7-8,11H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyRKRLHGPDPSLBGI-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.65
Rot. Bonds4

About 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride (PubChem CID 139300213) has the molecular formula C16H18ClF2N5O and a molecular weight of 369.80 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride
PubChem CID139300213
Molecular FormulaC16H18ClF2N5O
Molecular Weight369.80 g/mol
Exact Mass369.12
IUPAC Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)Cl)n2)n1
InChIInChI=1S/C16H18ClF2N5O/c1-9-8-24(23-13(9)14(17)25)15-20-10(2)7-12(22-15)21-11-3-5-16(18,19)6-4-11/h7-8,11H,3-6H2,1-2H3,(H,20,21,22)
InChIKeyRKRLHGPDPSLBGI-UHFFFAOYSA-N
XLogP3.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride?
The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride (CID 139300213) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride?
The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(=O)Cl)n2)n1.
What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride?
The InChIKey is RKRLHGPDPSLBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N5O/c1-9-8-24(23-13(9)14(17)25)15-20-10(2)7-12(22-15)21-11-3-5-16(18,19)6-4-11/h7-8,11H,3-6H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride?
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride has a molecular weight of 369.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 139300213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).