(NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine

C20H23ClN4O — CID 135494234

IUPAC(NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine
SMILESCC/C(=N\O)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(Cl)cc1C
InChIInChI=1S/C20H23ClN4O/c1-7-16(24-26)18-17-12(4)13(5)25(20(17)23-14(6)22-18)19-10(2)8-15(21)9-11(19)3/h8-9,26H,7H2,1-6H3/b24-16+
InChIKeyLQMYTNDZYUDWDG-LFVJCYFKSA-N
MW370.88 g/mol
LogP5.20
Rot. Bonds3

About (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine

(NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine (PubChem CID 135494234) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine
PubChem CID135494234
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name(NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine
SMILESCC/C(=N\O)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(Cl)cc1C
InChIInChI=1S/C20H23ClN4O/c1-7-16(24-26)18-17-12(4)13(5)25(20(17)23-14(6)22-18)19-10(2)8-15(21)9-11(19)3/h8-9,26H,7H2,1-6H3/b24-16+
InChIKeyLQMYTNDZYUDWDG-LFVJCYFKSA-N
XLogP5.20
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine (CID 135494234) is (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine is CC/C(=N\O)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(Cl)cc1C.
What is the InChIKey of (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
The InChIKey is LQMYTNDZYUDWDG-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-7-16(24-26)18-17-12(4)13(5)25(20(17)23-14(6)22-18)19-10(2)8-15(21)9-11(19)3/h8-9,26H,7H2,1-6H3/b24-16+.
What are the key properties of (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
(NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine has a molecular weight of 370.88 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[7-(4-chloro-2,6-dimethylphenyl)-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine is sourced from PubChem (CID 135494234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).