3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride

C14H17ClN6O2 — CID 59333961

IUPAC3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride
SMILESCCOc1ccnc(Nc2n[nH]c3c2CN(C(=O)Cl)C3(C)C)n1
InChIInChI=1S/C14H17ClN6O2/c1-4-23-9-5-6-16-13(17-9)18-11-8-7-21(12(15)22)14(2,3)10(8)19-20-11/h5-6H,4,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyQBHHCYYZCSOUGB-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.75
Rot. Bonds4

About 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride

3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride (PubChem CID 59333961) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride
PubChem CID59333961
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Name3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride
SMILESCCOc1ccnc(Nc2n[nH]c3c2CN(C(=O)Cl)C3(C)C)n1
InChIInChI=1S/C14H17ClN6O2/c1-4-23-9-5-6-16-13(17-9)18-11-8-7-21(12(15)22)14(2,3)10(8)19-20-11/h5-6H,4,7H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyQBHHCYYZCSOUGB-UHFFFAOYSA-N
XLogP2.75
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride?
The IUPAC name of 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride (CID 59333961) is 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride.
What is the SMILES notation for 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride?
The canonical SMILES for 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride is CCOc1ccnc(Nc2n[nH]c3c2CN(C(=O)Cl)C3(C)C)n1.
What is the InChIKey of 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride?
The InChIKey is QBHHCYYZCSOUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c1-4-23-9-5-6-16-13(17-9)18-11-8-7-21(12(15)22)14(2,3)10(8)19-20-11/h5-6H,4,7H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride?
3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride has a molecular weight of 336.78 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl chloride is sourced from PubChem (CID 59333961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).