(NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine

C19H22N4O3 — CID 135432989

IUPAC(NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine
SMILESCC/C(=N\O)c1nc(C)nc2c1c(C)cn2-c1ccc(OC)cc1OC
InChIInChI=1S/C19H22N4O3/c1-6-14(22-24)18-17-11(2)10-23(19(17)21-12(3)20-18)15-8-7-13(25-4)9-16(15)26-5/h7-10,24H,6H2,1-5H3/b22-14+
InChIKeyNFBKANMQZJMLQF-HYARGMPZSA-N
MW354.41 g/mol
LogP3.64
Rot. Bonds5

About (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine

(NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine (PubChem CID 135432989) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine
PubChem CID135432989
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine
SMILESCC/C(=N\O)c1nc(C)nc2c1c(C)cn2-c1ccc(OC)cc1OC
InChIInChI=1S/C19H22N4O3/c1-6-14(22-24)18-17-11(2)10-23(19(17)21-12(3)20-18)15-8-7-13(25-4)9-16(15)26-5/h7-10,24H,6H2,1-5H3/b22-14+
InChIKeyNFBKANMQZJMLQF-HYARGMPZSA-N
XLogP3.64
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine (CID 135432989) is (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine is CC/C(=N\O)c1nc(C)nc2c1c(C)cn2-c1ccc(OC)cc1OC.
What is the InChIKey of (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
The InChIKey is NFBKANMQZJMLQF-HYARGMPZSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-6-14(22-24)18-17-11(2)10-23(19(17)21-12(3)20-18)15-8-7-13(25-4)9-16(15)26-5/h7-10,24H,6H2,1-5H3/b22-14+.
What are the key properties of (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine?
(NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine has a molecular weight of 354.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[7-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]propylidene]hydroxylamine is sourced from PubChem (CID 135432989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).