4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C22H24N4O3 — CID 89245832

IUPAC4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESC=C/C=c1/[nH]cc(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)/c1=C/C
InChIInChI=1S/C22H24N4O3/c1-6-8-17-15(7-2)16(13-24-17)18-9-10-23-22(26-18)25-14-11-19(27-3)21(29-5)20(12-14)28-4/h6-13,24H,1H2,2-5H3,(H,23,25,26)/b15-7-,17-8+
InChIKeyTZRRUMQGCIJQOW-CZLYJICFSA-N
MW392.46 g/mol
LogP3.01
Rot. Bonds7

About 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 89245832) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID89245832
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESC=C/C=c1/[nH]cc(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)/c1=C/C
InChIInChI=1S/C22H24N4O3/c1-6-8-17-15(7-2)16(13-24-17)18-9-10-23-22(26-18)25-14-11-19(27-3)21(29-5)20(12-14)28-4/h6-13,24H,1H2,2-5H3,(H,23,25,26)/b15-7-,17-8+
InChIKeyTZRRUMQGCIJQOW-CZLYJICFSA-N
XLogP3.01
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 89245832) is 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is C=C/C=c1/[nH]cc(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)/c1=C/C.
What is the InChIKey of 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is TZRRUMQGCIJQOW-CZLYJICFSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-6-8-17-15(7-2)16(13-24-17)18-9-10-23-22(26-18)25-14-11-19(27-3)21(29-5)20(12-14)28-4/h6-13,24H,1H2,2-5H3,(H,23,25,26)/b15-7-,17-8+.
What are the key properties of 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 392.46 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 89245832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).